4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide

C21H18BrN5O — CID 19262748

IUPAC4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1
InChIInChI=1S/C21H18BrN5O/c1-26-14-18(22)20(24-26)21(28)23-12-16-13-27(17-10-6-3-7-11-17)25-19(16)15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H,23,28)
InChIKeyWGYCUVAFPKPUAD-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.97
Rot. Bonds5

About 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide

4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19262748) has the molecular formula C21H18BrN5O and a molecular weight of 436.31 g/mol. Its IUPAC name is 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide
PubChem CID19262748
Molecular FormulaC21H18BrN5O
Molecular Weight436.31 g/mol
Exact Mass435.07
IUPAC Name4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1
InChIInChI=1S/C21H18BrN5O/c1-26-14-18(22)20(24-26)21(28)23-12-16-13-27(17-10-6-3-7-11-17)25-19(16)15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H,23,28)
InChIKeyWGYCUVAFPKPUAD-UHFFFAOYSA-N
XLogP3.97
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19288857
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279614
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethylpyrazole-4-carboxamide
CID 19281007
3-[3-[(1,3-diphenylpyrazol-4-yl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19506517
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(methanesulfonamido)benzamide
CID 42116246
3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464021
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479833
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(methoxymethyl)benzamide
CID 24548704
3-(4-chlorophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19509375
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19288805

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide (CID 19262748) is 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1.
What is the InChIKey of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is WGYCUVAFPKPUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O/c1-26-14-18(22)20(24-26)21(28)23-12-16-13-27(17-10-6-3-7-11-17)25-19(16)15-8-4-2-5-9-15/h2-11,13-14H,12H2,1H3,(H,23,28).
What are the key properties of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 436.31 g/mol, XLogP of 3.97, 5 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-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19262748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).