3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid

C14H16N4O3 — CID 61461235

IUPAC3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCCn1cccn1
InChIInChI=1S/C14H16N4O3/c1-10-4-2-5-11(13(19)20)12(10)17-14(21)15-7-9-18-8-3-6-16-18/h2-6,8H,7,9H2,1H3,(H,19,20)(H2,15,17,21)
InChIKeySRLHRIBOAFUUIP-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.71
Rot. Bonds5

About 3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid

3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid (PubChem CID 61461235) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
PubChem CID61461235
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCCn1cccn1
InChIInChI=1S/C14H16N4O3/c1-10-4-2-5-11(13(19)20)12(10)17-14(21)15-7-9-18-8-3-6-16-18/h2-6,8H,7,9H2,1H3,(H,19,20)(H2,15,17,21)
InChIKeySRLHRIBOAFUUIP-UHFFFAOYSA-N
XLogP1.71
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 62073502
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3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
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3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
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2-[2-(2-pyrazol-1-ylethylcarbamoylamino)phenyl]acetic acid
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2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid (CID 61461235) is 3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)NCCn1cccn1.
What is the InChIKey of 3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
The InChIKey is SRLHRIBOAFUUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-4-2-5-11(13(19)20)12(10)17-14(21)15-7-9-18-8-3-6-16-18/h2-6,8H,7,9H2,1H3,(H,19,20)(H2,15,17,21).
What are the key properties of 3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61461235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).