N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21ClF2N6O4 — CID 149361530

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 149361530) has the molecular formula C23H21ClF2N6O4 and a molecular weight of 518.91 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 149361530
• Molecular Formula: C23H21ClF2N6O4
• Molecular Weight: 518.91 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(C2CCCCC2O)nc1-c1cc(Cl)ccc1OC(F)F)c1c(=O)[nH]n2cccnc12
• InChI: InChI=1S/C23H21ClF2N6O4/c24-12-6-7-17(36-23(25)26)13(10-12)19-14(11-32(29-19)15-4-1-2-5-16(15)33)28-21(34)18-20-27-8-3-9-31(20)30-22(18)35/h3,6-11,15-16,23,33H,1-2,4-5H2,(H,28,34)(H,30,35)
• InChIKey: YHZRMQAWNSRWQJ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 126.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.91
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 149361530) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C2CCCCC2O)nc1-c1cc(Cl)ccc1OC(F)F)c1c(=O)[nH]n2cccnc12.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is YHZRMQAWNSRWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6O4/c24-12-6-7-17(36-23(25)26)13(10-12)19-14(11-32(29-19)15-4-1-2-5-16(15)33)28-21(34)18-20-27-8-3-9-31(20)30-22(18)35/h3,6-11,15-16,23,33H,1-2,4-5H2,(H,28,34)(H,30,35).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 518.91 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxycyclohexyl)pyrazol-4-yl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 149361530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).