4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid

C14H16N4O3 — CID 61198132

IUPAC4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid
SMILESCn1cc(NC(=O)NCCc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C14H16N4O3/c1-18-9-12(8-16-18)17-14(21)15-7-6-10-2-4-11(5-3-10)13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)(H2,15,17,21)
InChIKeyWJILPTYPFXHRBU-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.48
Rot. Bonds5

About 4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid

4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid (PubChem CID 61198132) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid
PubChem CID61198132
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid
SMILESCn1cc(NC(=O)NCCc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C14H16N4O3/c1-18-9-12(8-16-18)17-14(21)15-7-6-10-2-4-11(5-3-10)13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)(H2,15,17,21)
InChIKeyWJILPTYPFXHRBU-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
5-[[(1-methylpyrazol-4-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81095436
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
(2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 107838447
2-[4-[(1-methylpyrazol-4-yl)carbamoylamino]phenyl]acetic acid
CID 61199619
2-[4-(2-phenylethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 61191990
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
6-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 112731793
2-hydroxy-3-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 66166738
6-[(1-methylpyrazol-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 43429931
3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 66000811
1-[2-(4-ethylphenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458114

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid (CID 61198132) is 4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid is Cn1cc(NC(=O)NCCc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid?
The InChIKey is WJILPTYPFXHRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-18-9-12(8-16-18)17-14(21)15-7-6-10-2-4-11(5-3-10)13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)(H2,15,17,21).
What are the key properties of 4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid?
4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid is sourced from PubChem (CID 61198132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).