1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid

C18H17N5O3 — CID 167852325

IUPAC1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(-c2ccccc2)ncc1C(=O)NCc1nn(C)cc1C(=O)O
InChIInChI=1S/C18H17N5O3/c1-11-13(8-19-16(21-11)12-6-4-3-5-7-12)17(24)20-9-15-14(18(25)26)10-23(2)22-15/h3-8,10H,9H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyKWFCRVIXIFOBRD-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.81
Rot. Bonds5

About 1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid

1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid (PubChem CID 167852325) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid
PubChem CID167852325
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(-c2ccccc2)ncc1C(=O)NCc1nn(C)cc1C(=O)O
InChIInChI=1S/C18H17N5O3/c1-11-13(8-19-16(21-11)12-6-4-3-5-7-12)17(24)20-9-15-14(18(25)26)10-23(2)22-15/h3-8,10H,9H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyKWFCRVIXIFOBRD-UHFFFAOYSA-N
XLogP1.81
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 110852258
N-(3-imidazol-1-ylpropyl)-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 74232139
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 53080400
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid
CID 115989224
4-methyl-2-phenyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080350
N-benzyl-2,4-dimethylpyrimidine-5-carboxamide
CID 53007173
N-(3-acetamidophenyl)-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 96596105
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 131892436
N-ethyl-2,4-diphenylpyrimidine-5-carboxamide
CID 1470755
2-amino-N-benzyl-4-methylpyrimidine-5-carboxamide
CID 1487920
ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate
CID 53080370
N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 131893516

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid (CID 167852325) is 1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid is Cc1nc(-c2ccccc2)ncc1C(=O)NCc1nn(C)cc1C(=O)O.
What is the InChIKey of 1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is KWFCRVIXIFOBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-13(8-19-16(21-11)12-6-4-3-5-7-12)17(24)20-9-15-14(18(25)26)10-23(2)22-15/h3-8,10H,9H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid?
1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 351.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 167852325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).