2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid

C19H20N4O3 — CID 131917525

IUPAC2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C(=O)NC(Cn2cccn2)c2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C19H20N4O3/c1-12-16(19(25)26)13(2)21-17(12)18(24)22-15(11-23-10-6-9-20-23)14-7-4-3-5-8-14/h3-10,15,21H,11H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyFMSDGOBQLSXZFY-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.70
Rot. Bonds6

About 2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 131917525) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid
PubChem CID131917525
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C(=O)NC(Cn2cccn2)c2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C19H20N4O3/c1-12-16(19(25)26)13(2)21-17(12)18(24)22-15(11-23-10-6-9-20-23)14-7-4-3-5-8-14/h3-10,15,21H,11H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyFMSDGOBQLSXZFY-UHFFFAOYSA-N
XLogP2.70
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]acetamide
CID 136915020
N-(1-phenyl-2-pyrazol-1-ylethyl)prop-2-enamide
CID 166406989
3-(4-fluorophenyl)-N-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]-1H-pyrazole-5-carboxamide
CID 97129988
3-(2-methylpropyl)-N-(1-phenyl-2-pyrazol-1-ylethyl)-1,2-oxazole-5-carboxamide
CID 70770272
3-oxo-N-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 99947261
N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 95135581
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-(1,2,4-triazol-4-yl)benzamide
CID 50973724
2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid
CID 124852108
(1R)-1-phenyl-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]propan-1-amine
CID 93276656
2-(2,4-dioxoimidazolidin-1-yl)-N-(1-phenyl-2-pyrazol-1-ylethyl)acetamide
CID 77094542
5-(morpholin-4-ylmethyl)-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]furan-3-carboxamide
CID 97189860
4-acetyl-3,5-dimethyl-N-(2-methyl-1-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 46530467

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid (CID 131917525) is 2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C(=O)NC(Cn2cccn2)c2ccccc2)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is FMSDGOBQLSXZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12-16(19(25)26)13(2)21-17(12)18(24)22-15(11-23-10-6-9-20-23)14-7-4-3-5-8-14/h3-10,15,21H,11H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(1-phenyl-2-pyrazol-1-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 131917525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).