4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C16H12BrClF3N5O — CID 19268317

IUPAC4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)c(Br)c1C(F)(F)F
InChIInChI=1S/C16H12BrClF3N5O/c1-25-14(16(19,20)21)12(17)13(24-25)15(27)23-11-6-22-26(8-11)7-9-3-2-4-10(18)5-9/h2-6,8H,7H2,1H3,(H,23,27)
InChIKeyQBVPEKSFCWGBII-UHFFFAOYSA-N
MW462.66 g/mol
LogP4.35
Rot. Bonds4

About 4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268317) has the molecular formula C16H12BrClF3N5O and a molecular weight of 462.66 g/mol. Its IUPAC name is 4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268317
Molecular FormulaC16H12BrClF3N5O
Molecular Weight462.66 g/mol
Exact Mass460.99
IUPAC Name4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)c(Br)c1C(F)(F)F
InChIInChI=1S/C16H12BrClF3N5O/c1-25-14(16(19,20)21)12(17)13(24-25)15(27)23-11-6-22-26(8-11)7-9-3-2-4-10(18)5-9/h2-6,8H,7H2,1H3,(H,23,27)
InChIKeyQBVPEKSFCWGBII-UHFFFAOYSA-N
XLogP4.35
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266265
4,5-dibromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 19508572
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19267428
4-chloro-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19263418
4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498682
4-bromo-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268340
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
4-chloro-1-ethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263426
4-bromo-1-ethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19267436
4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262047
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
3-[3-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506642

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268317) is 4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is QBVPEKSFCWGBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF3N5O/c1-25-14(16(19,20)21)12(17)13(24-25)15(27)23-11-6-22-26(8-11)7-9-3-2-4-10(18)5-9/h2-6,8H,7H2,1H3,(H,23,27).
What are the key properties of 4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 462.66 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).