N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H17BrClF3N6O2 — CID 19441180

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(Br)cnn4C)c(Cl)c3n2)c1
InChIInChI=1S/C21H17BrClF3N6O2/c1-30(10-15-13(22)9-27-31(15)2)20(33)18-17(23)19-28-14(11-5-4-6-12(7-11)34-3)8-16(21(24,25)26)32(19)29-18/h4-9H,10H2,1-3H3
InChIKeyVJFISMKUYCEETF-UHFFFAOYSA-N
MW557.76 g/mol
LogP4.85
Rot. Bonds5

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19441180) has the molecular formula C21H17BrClF3N6O2 and a molecular weight of 557.76 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19441180
Molecular FormulaC21H17BrClF3N6O2
Molecular Weight557.76 g/mol
Exact Mass556.02
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(Br)cnn4C)c(Cl)c3n2)c1
InChIInChI=1S/C21H17BrClF3N6O2/c1-30(10-15-13(22)9-27-31(15)2)20(33)18-17(23)19-28-14(11-5-4-6-12(7-11)34-3)8-16(21(24,25)26)32(19)29-18/h4-9H,10H2,1-3H3
InChIKeyVJFISMKUYCEETF-UHFFFAOYSA-N
XLogP4.85
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.76
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464350
3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464526
N-butyl-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464528
3-chloro-N-cyclopropyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464292
3-chloro-N-(2-hydroxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464255
3-chloro-5-(3-methoxyphenyl)-N-(1-methylbenzimidazol-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464315
3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464437
3-chloro-5-(3-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464290
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441722
3-bromo-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19441160
3-chloro-5-(3-methoxyphenyl)-N-[1-(4-methylphenyl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464358
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19441715

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19441180) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(Br)cnn4C)c(Cl)c3n2)c1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VJFISMKUYCEETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClF3N6O2/c1-30(10-15-13(22)9-27-31(15)2)20(33)18-17(23)19-28-14(11-5-4-6-12(7-11)34-3)8-16(21(24,25)26)32(19)29-18/h4-9H,10H2,1-3H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 557.76 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19441180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).