1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid

C15H18N4O3 — CID 166253855

IUPAC1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid
SMILESCNC(=O)c1ccc(CNCc2cnn(C)c2C(=O)O)cc1
InChIInChI=1S/C15H18N4O3/c1-16-14(20)11-5-3-10(4-6-11)7-17-8-12-9-18-19(2)13(12)15(21)22/h3-6,9,17H,7-8H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyJOGIXNZVYHUJKZ-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.77
Rot. Bonds6

About 1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid

1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid (PubChem CID 166253855) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid
PubChem CID166253855
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid
SMILESCNC(=O)c1ccc(CNCc2cnn(C)c2C(=O)O)cc1
InChIInChI=1S/C15H18N4O3/c1-16-14(20)11-5-3-10(4-6-11)7-17-8-12-9-18-19(2)13(12)15(21)22/h3-6,9,17H,7-8H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyJOGIXNZVYHUJKZ-UHFFFAOYSA-N
XLogP0.77
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595
5-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 63316587
1-methyl-4-[[[4-(6-methylpyridazin-3-yl)benzoyl]amino]methyl]pyrazole-5-carboxylic acid
CID 167822125
4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396192
N-methyl-4-[(1H-pyrrol-3-ylmethylamino)methyl]benzamide
CID 66409354
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
4-[[(2,4-difluorophenyl)methylamino]methyl]-N-methylbenzamide
CID 28620047
ethane;N-methyl-4-[(2-methylhydrazinyl)methyl]benzamide
CID 153377467
4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide
CID 111457597
N-methyl-4-[[(3-propan-2-ylimidazol-4-yl)methylamino]methyl]benzamide
CID 66130279
N-methyl-4-[(3-pyrazol-1-ylpropylamino)methyl]benzamide
CID 115592031

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid (CID 166253855) is 1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid is CNC(=O)c1ccc(CNCc2cnn(C)c2C(=O)O)cc1.
What is the InChIKey of 1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid?
The InChIKey is JOGIXNZVYHUJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-16-14(20)11-5-3-10(4-6-11)7-17-8-12-9-18-19(2)13(12)15(21)22/h3-6,9,17H,7-8H2,1-2H3,(H,16,20)(H,21,22).
What are the key properties of 1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid?
1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 166253855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).