(7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C82H81ClN16O9 — CID 162232775

About (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 162232775) has the molecular formula C82H81ClN16O9 and a molecular weight of 1470.11 g/mol. Its IUPAC name is (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 162232775
• Molecular Formula: C82H81ClN16O9
• Molecular Weight: 1470.11 g/mol
• Exact Mass: 1468.61
• IUPAC Name: (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CCCC1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21.C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccn4)c(Cl)c3)nn21.CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
• InChI: InChI=1S/C28H25ClN6O3.C28H29N5O3.C26H27N5O3/c1-2-24(36)33-21-9-4-3-8-19(21)22-12-14-32-28-25(27(30)37)26(34-35(22)28)17-10-11-23(20(29)15-17)38-16-18-7-5-6-13-31-18;1-2-6-24(34)32-17-14-19(15-18-32)23-13-16-30-28-25(27(29)35)26(31-33(23)28)20-9-11-22(12-10-20)36-21-7-4-3-5-8-21;1-2-22(32)30-16-6-9-20(30)21-14-15-28-26-23(25(27)33)24(29-31(21)26)17-10-12-19(13-11-17)34-18-7-4-3-5-8-18/h2-11,13,15,22,32H,1,12,14,16H2,(H2,30,37)(H,33,36);3-5,7-12,19,23,30H,13-18H2,1H3,(H2,29,35);2-5,7-8,10-13,20-21,28H,1,6,9,14-16H2,(H2,27,33)/t;23-;/m.0./s1
• InChIKey: ZVQQIKQLKOCKEE-UUPOELIGSA-N
• XLogP: 12.84
• TPSA: 329.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1470.11
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 162232775) is (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CCCC1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21.C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccn4)c(Cl)c3)nn21.CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.

What is the InChIKey of (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZVQQIKQLKOCKEE-UUPOELIGSA-N. The full InChI is InChI=1S/C28H25ClN6O3.C28H29N5O3.C26H27N5O3/c1-2-24(36)33-21-9-4-3-8-19(21)22-12-14-32-28-25(27(30)37)26(34-35(22)28)17-10-11-23(20(29)15-17)38-16-18-7-5-6-13-31-18;1-2-6-24(34)32-17-14-19(15-18-32)23-13-16-30-28-25(27(29)35)26(31-33(23)28)20-9-11-22(12-10-20)36-21-7-4-3-5-8-21;1-2-22(32)30-16-6-9-20(30)21-14-15-28-26-23(25(27)33)24(29-31(21)26)17-10-12-19(13-11-17)34-18-7-4-3-5-8-18/h2-11,13,15,22,32H,1,12,14,16H2,(H2,30,37)(H,33,36);3-5,7-12,19,23,30H,13-18H2,1H3,(H2,29,35);2-5,7-8,10-13,20-21,28H,1,6,9,14-16H2,(H2,27,33)/t;23-;/m.0./s1.

What are the key properties of (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1470.11 g/mol, XLogP of 12.84, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(1-but-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpyrrolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 162232775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).