7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H31N5O3 — CID 136983797

IUPAC7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C2(C)CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIInChI=1S/C28H31N5O3/c1-3-23(34)32-17-13-20(14-18-32)28(2)15-16-30-27-24(26(29)35)25(31-33(27)28)19-9-11-22(12-10-19)36-21-7-5-4-6-8-21/h3-12,20,30H,1,13-18H2,2H3,(H2,29,35)
InChIKeyMSJPQXWTZOLGTI-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.40
Rot. Bonds6

About 7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983797) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983797
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C2(C)CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIInChI=1S/C28H31N5O3/c1-3-23(34)32-17-13-20(14-18-32)28(2)15-16-30-27-24(26(29)35)25(31-33(27)28)19-9-11-22(12-10-19)36-21-7-5-4-6-8-21/h3-12,20,30H,1,13-18H2,2H3,(H2,29,35)
InChIKeyMSJPQXWTZOLGTI-UHFFFAOYSA-N
XLogP4.40
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide
CID 144735873
[3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate
CID 136970151
ethane;N-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154695630
2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136970125
5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204255
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983705
5-(2-methoxyethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204140
(7R)-7-(3-aminophenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228120
(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228128
5-amino-3-[4-(1,1-difluoroethoxy)phenyl]-1-[1-methyl-2-(1-prop-2-enoylpyrrolidin-3-yl)cyclopropyl]pyrazole-4-carboxamide
CID 123466666
2-(4-phenoxyphenyl)-8-(1-prop-2-enoylpiperidin-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167579451

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983797) is 7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CCC(C2(C)CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.
What is the InChIKey of 7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MSJPQXWTZOLGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-3-23(34)32-17-13-20(14-18-32)28(2)15-16-30-27-24(26(29)35)25(31-33(27)28)19-9-11-22(12-10-19)36-21-7-5-4-6-8-21/h3-12,20,30H,1,13-18H2,2H3,(H2,29,35).
What are the key properties of 7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).