7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C80H80ClF2N15O9 — CID 157182963

About 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157182963) has the molecular formula C80H80ClF2N15O9 and a molecular weight of 1469.06 g/mol. Its IUPAC name is 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 157182963
• Molecular Formula: C80H80ClF2N15O9
• Molecular Weight: 1469.06 g/mol
• Exact Mass: 1467.59
• IUPAC Name: 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(Cl)cc5)cc4)nn32)C1.C=CC(=O)Nc1cc(C)ccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21.CC#CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)nn32)CC1
• InChI: InChI=1S/C28H27F2N5O3.C27H29N5O3.C25H24ClN5O3/c1-2-3-24(36)34-14-11-17(12-15-34)22-10-13-32-28-25(27(31)37)26(33-35(22)28)18-4-7-20(8-5-18)38-23-9-6-19(29)16-21(23)30;1-3-23(33)30-21-14-16(2)4-11-20(21)22-12-13-29-27-24(26(28)34)25(31-32(22)27)18-7-9-19(10-8-18)35-15-17-5-6-17;1-2-21(32)30-13-16(14-30)20-11-12-28-25-22(24(27)33)23(29-31(20)25)15-3-7-18(8-4-15)34-19-9-5-17(26)6-10-19/h4-9,16-17,22,32H,10-15H2,1H3,(H2,31,37);3-4,7-11,14,17,22,29H,1,5-6,12-13,15H2,2H3,(H2,28,34)(H,30,33);2-10,16,20,28H,1,11-14H2,(H2,27,33)
• InChIKey: AOTXAWUJNXFZFH-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 316.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.06
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	7
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 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157182963) is 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(Cl)cc5)cc4)nn32)C1.C=CC(=O)Nc1cc(C)ccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21.CC#CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)nn32)CC1.

What is the InChIKey of 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AOTXAWUJNXFZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3.C27H29N5O3.C25H24ClN5O3/c1-2-3-24(36)34-14-11-17(12-15-34)22-10-13-32-28-25(27(31)37)26(33-35(22)28)18-4-7-20(8-5-18)38-23-9-6-19(29)16-21(23)30;1-3-23(33)30-21-14-16(2)4-11-20(21)22-12-13-29-27-24(26(28)34)25(31-32(22)27)18-7-9-19(10-8-18)35-15-17-5-6-17;1-2-21(32)30-13-16(14-30)20-11-12-28-25-22(24(27)33)23(29-31(20)25)15-3-7-18(8-4-15)34-19-9-5-17(26)6-10-19/h4-9,16-17,22,32H,10-15H2,1H3,(H2,31,37);3-4,7-11,14,17,22,29H,1,5-6,12-13,15H2,2H3,(H2,28,34)(H,30,33);2-10,16,20,28H,1,11-14H2,(H2,27,33).

What are the key properties of 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1469.06 g/mol, XLogP of 12.71, 19 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(4-chlorophenoxy)phenyl]-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[4-methyl-2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157182963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).