N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H18ClF3N6O — CID 19460145

IUPACN-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12
InChIInChI=1S/C28H18ClF3N6O/c29-19-10-8-17(9-11-19)16-37-13-12-25(36-37)35-27(39)22-15-33-38-24(28(30,31)32)14-23(34-26(22)38)21-7-3-5-18-4-1-2-6-20(18)21/h1-15H,16H2,(H,35,36,39)
InChIKeyBUDGRWJXGHBPST-UHFFFAOYSA-N
MW546.94 g/mol
LogP6.72
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19460145) has the molecular formula C28H18ClF3N6O and a molecular weight of 546.94 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19460145
Molecular FormulaC28H18ClF3N6O
Molecular Weight546.94 g/mol
Exact Mass546.12
IUPAC NameN-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12
InChIInChI=1S/C28H18ClF3N6O/c29-19-10-8-17(9-11-19)16-37-13-12-25(36-37)35-27(39)22-15-33-38-24(28(30,31)32)14-23(34-26(22)38)21-7-3-5-18-4-1-2-6-20(18)21/h1-15H,16H2,(H,35,36,39)
InChIKeyBUDGRWJXGHBPST-UHFFFAOYSA-N
XLogP6.72
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.94
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460148
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461919
5-naphthalen-1-yl-7-(trifluoromethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461927
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461899
5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020408
N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461936
5-naphthalen-1-yl-N-prop-2-enyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460160
5-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460174
N-cycloheptyl-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460161
N-(1-benzylpyrazol-3-yl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19286368
methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19461964
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459839

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19460145) is N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BUDGRWJXGHBPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N6O/c29-19-10-8-17(9-11-19)16-37-13-12-25(36-37)35-27(39)22-15-33-38-24(28(30,31)32)14-23(34-26(22)38)21-7-3-5-18-4-1-2-6-20(18)21/h1-15H,16H2,(H,35,36,39).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.94 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19460145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).