3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

C17H17N5O3 — CID 19498375

IUPAC3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1cc(NC(=O)c2nn(C)cc2C(=O)O)nn1Cc1ccccc1
InChIInChI=1S/C17H17N5O3/c1-11-8-14(19-22(11)9-12-6-4-3-5-7-12)18-16(23)15-13(17(24)25)10-21(2)20-15/h3-8,10H,9H2,1-2H3,(H,24,25)(H,18,19,23)
InChIKeyGNHRFYVQYDSTFE-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.92
Rot. Bonds5

About 3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19498375) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19498375
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1cc(NC(=O)c2nn(C)cc2C(=O)O)nn1Cc1ccccc1
InChIInChI=1S/C17H17N5O3/c1-11-8-14(19-22(11)9-12-6-4-3-5-7-12)18-16(23)15-13(17(24)25)10-21(2)20-15/h3-8,10H,9H2,1-2H3,(H,24,25)(H,18,19,23)
InChIKeyGNHRFYVQYDSTFE-UHFFFAOYSA-N
XLogP1.92
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzyl-5-methylpyrazol-3-yl)-2,4-dichlorobenzamide
CID 19335076
1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502770
N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19337549
(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19337452
3-[(2,6-dimethylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19496533
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498502
N-(1-benzyl-5-methylpyrazol-3-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19337412
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498199
4-bromo-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19283969
N-(1-benzyl-5-methylpyrazol-3-yl)-1-butyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 19590060
N-(1-benzyl-5-methylpyrazol-3-yl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19486253

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19498375) is 3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cc1cc(NC(=O)c2nn(C)cc2C(=O)O)nn1Cc1ccccc1.
What is the InChIKey of 3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is GNHRFYVQYDSTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-11-8-14(19-22(11)9-12-6-4-3-5-7-12)18-16(23)15-13(17(24)25)10-21(2)20-15/h3-8,10H,9H2,1-2H3,(H,24,25)(H,18,19,23).
What are the key properties of 3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19498375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).