7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H21ClN8O — CID 137189839

About 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 137189839) has the molecular formula C27H21ClN8O and a molecular weight of 508.97 g/mol. Its IUPAC name is 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 137189839
• Molecular Formula: C27H21ClN8O
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.15
• IUPAC Name: 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccn2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n2ncnc2N1
• InChI: InChI=1S/C27H21ClN8O/c1-17-23(26(37)33-22-9-5-6-14-29-22)25(36-27(32-17)30-16-31-36)21-15-35(20-7-3-2-4-8-20)34-24(21)18-10-12-19(28)13-11-18/h2-16,25H,1H3,(H,29,33,37)(H,30,31,32)
• InChIKey: TVDNTOJUMPGZQD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 137189839) is 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccn2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n2ncnc2N1.

What is the InChIKey of 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is TVDNTOJUMPGZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN8O/c1-17-23(26(37)33-22-9-5-6-14-29-22)25(36-27(32-17)30-16-31-36)21-15-35(20-7-3-2-4-8-20)34-24(21)18-10-12-19(28)13-11-18/h2-16,25H,1H3,(H,29,33,37)(H,30,31,32).

What are the key properties of 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 508.97 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137189839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).