(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid

C81H89N15O10 — CID 157370826

IUPAC(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid
SMILESC=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.[2H]C([2H])=C([2H])C(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.[2H]C([2H])=C([2H])C(=O)O
InChIInChI=1S/2C27H29N5O3.C24H27N5O2.C3H4O2/c2*1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20;25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;1-2-3(4)5/h2*2-11,18,22,29H,1,12-17H2,(H2,28,34);1-9,16,20,26-27H,10-15H2,(H2,25,30);2H,1H2,(H,4,5)/t2*22-;20-;/m000./s1/i1D2,2D;;;1D2,2D
InChIKeyBJSXBUWUPOTART-FGEZEQPGSA-N
MW1438.73 g/mol
LogP12.50
Rot. Bonds18

About (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid

(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid (PubChem CID 157370826) has the molecular formula C81H89N15O10 and a molecular weight of 1438.73 g/mol. Its IUPAC name is (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid.

Molecular Properties

Compound Name(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid
PubChem CID157370826
Molecular FormulaC81H89N15O10
Molecular Weight1438.73 g/mol
Exact Mass1437.73
IUPAC Name(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid
SMILESC=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.[2H]C([2H])=C([2H])C(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.[2H]C([2H])=C([2H])C(=O)O
InChIInChI=1S/2C27H29N5O3.C24H27N5O2.C3H4O2/c2*1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20;25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;1-2-3(4)5/h2*2-11,18,22,29H,1,12-17H2,(H2,28,34);1-9,16,20,26-27H,10-15H2,(H2,25,30);2H,1H2,(H,4,5)/t2*22-;20-;/m000./s1/i1D2,2D;;;1D2,2D
InChIKeyBJSXBUWUPOTART-FGEZEQPGSA-N
XLogP12.50
TPSA336.46 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001438.73
LogP ≤ 512.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid with MolForge

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Related Compounds

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Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 4,5,6,7-tetrahydro-7-[1-(1-oxo-2-butyn-1-yl)-4-piperidinyl]-2-(4-phenoxyphenyl)-, (7S)-
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(7S)-7-[1-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
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(7S)-7-[1-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]phenyl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
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(7S)-7-[1-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]cyclohexyl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
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(7S)-7-[1-[3-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl-methylamino]cyclobutanecarbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
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CID 162651549

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid?
The IUPAC name of (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid (CID 157370826) is (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid.
What is the SMILES notation for (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid?
The canonical SMILES for (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid is C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.[2H]C([2H])=C([2H])C(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.[2H]C([2H])=C([2H])C(=O)O.
What is the InChIKey of (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid?
The InChIKey is BJSXBUWUPOTART-FGEZEQPGSA-N. The full InChI is InChI=1S/2C27H29N5O3.C24H27N5O2.C3H4O2/c2*1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20;25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;1-2-3(4)5/h2*2-11,18,22,29H,1,12-17H2,(H2,28,34);1-9,16,20,26-27H,10-15H2,(H2,25,30);2H,1H2,(H,4,5)/t2*22-;20-;/m000./s1/i1D2,2D;;;1D2,2D.
What are the key properties of (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid?
(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid has a molecular weight of 1438.73 g/mol, XLogP of 12.50, 18 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(2,3,3-trideuterioprop-2-enoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,3,3-trideuterioprop-2-enoic acid is sourced from PubChem (CID 157370826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).