2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C81H86ClFN16O8 — CID 157493106

About 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157493106) has the molecular formula C81H86ClFN16O8 and a molecular weight of 1466.13 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 157493106
• Molecular Formula: C81H86ClFN16O8
• Molecular Weight: 1466.13 g/mol
• Exact Mass: 1464.65
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccc4)cc3)nn21.CCC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1NCCC2c1ccccc1NC(=O)/C=C/CN1CCCCC1
• InChI: InChI=1S/C29H31N5O3.C28H30ClFN6O2.C24H25N5O3/c1-2-3-9-25(35)33-18-15-20(16-19-33)24-14-17-31-29-26(28(30)36)27(32-34(24)29)21-10-12-23(13-11-21)37-22-7-5-4-6-8-22;29-20-17-18(10-11-21(20)30)26-25(27(31)38)28-32-13-12-23(36(28)34-26)19-7-2-3-8-22(19)33-24(37)9-6-16-35-14-4-1-5-15-35;1-2-20(30)27-14-18-12-13-26-24-21(23(25)31)22(28-29(18)24)17-8-10-19(11-9-17)32-15-16-6-4-3-5-7-16/h4-8,10-13,20,24,31H,2,14-19H2,1H3,(H2,30,36);2-3,6-11,17,23,32H,1,4-5,12-16H2,(H2,31,38)(H,33,37);2-11,18,26H,1,12-15H2,(H2,25,31)(H,27,30)/b;9-6+;/t24-;;/m0../s1
• InChIKey: BXMYXUSNFSJUTF-VNURGLQZSA-N
• XLogP: 12.16
• TPSA: 319.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1466.13
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157493106) is 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccc4)cc3)nn21.CCC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1NCCC2c1ccccc1NC(=O)/C=C/CN1CCCCC1.

What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BXMYXUSNFSJUTF-VNURGLQZSA-N. The full InChI is InChI=1S/C29H31N5O3.C28H30ClFN6O2.C24H25N5O3/c1-2-3-9-25(35)33-18-15-20(16-19-33)24-14-17-31-29-26(28(30)36)27(32-34(24)29)21-10-12-23(13-11-21)37-22-7-5-4-6-8-22;29-20-17-18(10-11-21(20)30)26-25(27(31)38)28-32-13-12-23(36(28)34-26)19-7-2-3-8-22(19)33-24(37)9-6-16-35-14-4-1-5-15-35;1-2-20(30)27-14-18-12-13-26-24-21(23(25)31)22(28-29(18)24)17-8-10-19(11-9-17)32-15-16-6-4-3-5-7-16/h4-8,10-13,20,24,31H,2,14-19H2,1H3,(H2,30,36);2-3,6-11,17,23,32H,1,4-5,12-16H2,(H2,31,38)(H,33,37);2-11,18,26H,1,12-15H2,(H2,25,31)(H,27,30)/b;9-6+;/t24-;;/m0../s1.

What are the key properties of 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1466.13 g/mol, XLogP of 12.16, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)-7-[2-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-(1-pent-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenylmethoxyphenyl)-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157493106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).