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

C19H13BrCl2F2N6O — CID 19416334

IUPACN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C(F)F)n2ncc(C(=O)Nc3nn(Cc4ccc(Cl)c(Cl)c4)cc3Br)c2n1
InChIInChI=1S/C19H13BrCl2F2N6O/c1-9-4-15(16(23)24)30-18(26-9)11(6-25-30)19(31)27-17-12(20)8-29(28-17)7-10-2-3-13(21)14(22)5-10/h2-6,8,16H,7H2,1H3,(H,27,28,31)
InChIKeyMTJSMGPKPUOYCP-UHFFFAOYSA-N
MW530.16 g/mol
LogP5.54
Rot. Bonds5

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

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19416334) has the molecular formula C19H13BrCl2F2N6O and a molecular weight of 530.16 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19416334
Molecular FormulaC19H13BrCl2F2N6O
Molecular Weight530.16 g/mol
Exact Mass527.97
IUPAC NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C(F)F)n2ncc(C(=O)Nc3nn(Cc4ccc(Cl)c(Cl)c4)cc3Br)c2n1
InChIInChI=1S/C19H13BrCl2F2N6O/c1-9-4-15(16(23)24)30-18(26-9)11(6-25-30)19(31)27-17-12(20)8-29(28-17)7-10-2-3-13(21)14(22)5-10/h2-6,8,16H,7H2,1H3,(H,27,28,31)
InChIKeyMTJSMGPKPUOYCP-UHFFFAOYSA-N
XLogP5.54
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.16
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447160
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459991
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19284458
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416383
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440746
4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19345019
N-(3-chloro-2-methylphenyl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416189
7-(difluoromethyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416397
2-[5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487618
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416364
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476152
N-(5-chloro-2-hydroxyphenyl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416210

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19416334) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C(F)F)n2ncc(C(=O)Nc3nn(Cc4ccc(Cl)c(Cl)c4)cc3Br)c2n1.
What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MTJSMGPKPUOYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrCl2F2N6O/c1-9-4-15(16(23)24)30-18(26-9)11(6-25-30)19(31)27-17-12(20)8-29(28-17)7-10-2-3-13(21)14(22)5-10/h2-6,8,16H,7H2,1H3,(H,27,28,31).
What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 530.16 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19416334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).