7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C73H67Cl3F3N15O7 — CID 158468709

About 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[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-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158468709) has the molecular formula C73H67Cl3F3N15O7 and a molecular weight of 1429.79 g/mol. Its IUPAC name is 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[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-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158468709
• Molecular Formula: C73H67Cl3F3N15O7
• Molecular Weight: 1429.79 g/mol
• Exact Mass: 1427.44
• IUPAC Name: 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(C(F)(F)F)c(Cl)c3)nn21.C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Cl)cc3)nn21.CC#CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5cccc(Cl)c5)cc4)nn32)CC1
• InChI: InChI=1S/C28H28ClN5O3.C23H19ClF3N5O2.C22H20ClN5O2/c1-2-4-24(35)33-15-12-18(13-16-33)23-11-14-31-28-25(27(30)36)26(32-34(23)28)19-7-9-21(10-8-19)37-22-6-3-5-20(29)17-22;1-2-18(33)30-16-6-4-3-5-13(16)17-9-10-29-22-19(21(28)34)20(31-32(17)22)12-7-8-14(15(24)11-12)23(25,26)27;1-2-18(29)26-16-6-4-3-5-15(16)17-11-12-25-22-19(21(24)30)20(27-28(17)22)13-7-9-14(23)10-8-13/h3,5-10,17-18,23,31H,11-16H2,1H3,(H2,30,36);2-8,11,17,29H,1,9-10H2,(H2,28,34)(H,30,33);2-10,17,25H,1,11-12H2,(H2,24,30)(H,26,29)
• InChIKey: HGBSMHGYGLXBHH-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 306.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1429.79
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[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-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158468709) is 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[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-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[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-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(C(F)(F)F)c(Cl)c3)nn21.C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Cl)cc3)nn21.CC#CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5cccc(Cl)c5)cc4)nn32)CC1.

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

The InChIKey is HGBSMHGYGLXBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3.C23H19ClF3N5O2.C22H20ClN5O2/c1-2-4-24(35)33-15-12-18(13-16-33)23-11-14-31-28-25(27(30)36)26(32-34(23)28)19-7-9-21(10-8-19)37-22-6-3-5-20(29)17-22;1-2-18(33)30-16-6-4-3-5-13(16)17-9-10-29-22-19(21(28)34)20(31-32(17)22)12-7-8-14(15(24)11-12)23(25,26)27;1-2-18(29)26-16-6-4-3-5-15(16)17-11-12-25-22-19(21(24)30)20(27-28(17)22)13-7-9-14(23)10-8-13/h3,5-10,17-18,23,31H,11-16H2,1H3,(H2,30,36);2-8,11,17,29H,1,9-10H2,(H2,28,34)(H,30,33);2-10,17,25H,1,11-12H2,(H2,24,30)(H,26,29).

What are the key properties of 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[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-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1429.79 g/mol, XLogP of 13.40, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-but-2-ynoylpiperidin-4-yl)-2-[4-(3-chlorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[3-chloro-4-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158468709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).