N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H18BrF3N6O — CID 19441088

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2cnn3c(C(F)F)cc(-c4ccc(F)cc4)nc23)n1
InChIInChI=1S/C21H18BrF3N6O/c1-3-30-10-15(22)17(28-30)11-29(2)21(32)14-9-26-31-18(19(24)25)8-16(27-20(14)31)12-4-6-13(23)7-5-12/h4-10,19H,3,11H2,1-2H3
InChIKeyOIXDYJWQJPJXOI-UHFFFAOYSA-N
MW507.31 g/mol
LogP4.72
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19441088) has the molecular formula C21H18BrF3N6O and a molecular weight of 507.31 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19441088
Molecular FormulaC21H18BrF3N6O
Molecular Weight507.31 g/mol
Exact Mass506.07
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2cnn3c(C(F)F)cc(-c4ccc(F)cc4)nc23)n1
InChIInChI=1S/C21H18BrF3N6O/c1-3-30-10-15(22)17(28-30)11-29(2)21(32)14-9-26-31-18(19(24)25)8-16(27-20(14)31)12-4-6-13(23)7-5-12/h4-10,19H,3,11H2,1-2H3
InChIKeyOIXDYJWQJPJXOI-UHFFFAOYSA-N
XLogP4.72
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.31
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19452033
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19441095
7-(difluoromethyl)-N-ethyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460100
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460043
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-7-(difluoromethyl)-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19458612
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19441110
7-(difluoromethyl)-5-(4-fluorophenyl)-N-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459854
7-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460112
7-(difluoromethyl)-5-(4-fluorophenyl)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459915
N-(3-carbamoyl-1-ethylpyrazol-4-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19412628
N-cyclopentyl-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459835
7-(difluoromethyl)-N-methyl-N,5-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2056140

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19441088) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CCn1cc(Br)c(CN(C)C(=O)c2cnn3c(C(F)F)cc(-c4ccc(F)cc4)nc23)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OIXDYJWQJPJXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N6O/c1-3-30-10-15(22)17(28-30)11-29(2)21(32)14-9-26-31-18(19(24)25)8-16(27-20(14)31)12-4-6-13(23)7-5-12/h4-10,19H,3,11H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 507.31 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19441088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).