4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid

C15H16BrN7O3 — CID 19406173

IUPAC4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCc1nn(Cn2ccc(C(=O)Nc3cnn(C)c3C(=O)O)n2)c(C)c1Br
InChIInChI=1S/C15H16BrN7O3/c1-8-12(16)9(2)23(19-8)7-22-5-4-10(20-22)14(24)18-11-6-17-21(3)13(11)15(25)26/h4-6H,7H2,1-3H3,(H,18,24)(H,25,26)
InChIKeyXITVUKIAOKRFTJ-UHFFFAOYSA-N
MW422.24 g/mol
LogP1.65
Rot. Bonds5

About 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid

4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19406173) has the molecular formula C15H16BrN7O3 and a molecular weight of 422.24 g/mol. Its IUPAC name is 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19406173
Molecular FormulaC15H16BrN7O3
Molecular Weight422.24 g/mol
Exact Mass421.05
IUPAC Name4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCc1nn(Cn2ccc(C(=O)Nc3cnn(C)c3C(=O)O)n2)c(C)c1Br
InChIInChI=1S/C15H16BrN7O3/c1-8-12(16)9(2)23(19-8)7-22-5-4-10(20-22)14(24)18-11-6-17-21(3)13(11)15(25)26/h4-6H,7H2,1-3H3,(H,18,24)(H,25,26)
InChIKeyXITVUKIAOKRFTJ-UHFFFAOYSA-N
XLogP1.65
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
CID 19398213
4-[(1-ethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19405969
N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19264401
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19264280
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282907
2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501963
4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19265048
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19264437
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19264186
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 19264288
4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19264241
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
CID 35327322

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid (CID 19406173) is 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid is Cc1nn(Cn2ccc(C(=O)Nc3cnn(C)c3C(=O)O)n2)c(C)c1Br.
What is the InChIKey of 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is XITVUKIAOKRFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN7O3/c1-8-12(16)9(2)23(19-8)7-22-5-4-10(20-22)14(24)18-11-6-17-21(3)13(11)15(25)26/h4-6H,7H2,1-3H3,(H,18,24)(H,25,26).
What are the key properties of 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 422.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19406173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).