N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H21F3N6O2 — CID 1165083

IUPACN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)c2C)cc1
InChIInChI=1S/C25H21F3N6O2/c1-14-6-8-17(9-7-14)13-33-16(3)23(15(2)31-33)30-24(35)19-12-22-29-18(20-5-4-10-36-20)11-21(25(26,27)28)34(22)32-19/h4-12H,13H2,1-3H3,(H,30,35)
InChIKeyQBXJFURVFYLEJB-UHFFFAOYSA-N
MW494.48 g/mol
LogP5.43
Rot. Bonds5

About N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1165083) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1165083
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC NameN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)c2C)cc1
InChIInChI=1S/C25H21F3N6O2/c1-14-6-8-17(9-7-14)13-33-16(3)23(15(2)31-33)30-24(35)19-12-22-29-18(20-5-4-10-36-20)11-21(25(26,27)28)34(22)32-19/h4-12H,13H2,1-3H3,(H,30,35)
InChIKeyQBXJFURVFYLEJB-UHFFFAOYSA-N
XLogP5.43
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1165083) is N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(Cn2nc(C)c(NC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QBXJFURVFYLEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-14-6-8-17(9-7-14)13-33-16(3)23(15(2)31-33)30-24(35)19-12-22-29-18(20-5-4-10-36-20)11-21(25(26,27)28)34(22)32-19/h4-12H,13H2,1-3H3,(H,30,35).
What are the key properties of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 494.48 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1165083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).