2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid

C14H16N4O3 — CID 61199623

IUPAC2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid
SMILESCn1cc(NC(=O)NC(Cc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C14H16N4O3/c1-18-9-11(8-15-18)16-14(21)17-12(13(19)20)7-10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyJBGXVCYOZRJSFP-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.24
Rot. Bonds5

About 2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid

2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 61199623) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID61199623
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid
SMILESCn1cc(NC(=O)NC(Cc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C14H16N4O3/c1-18-9-11(8-15-18)16-14(21)17-12(13(19)20)7-10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyJBGXVCYOZRJSFP-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 61198130
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2R)-5-methoxy-2-[(1-methylpyrazol-4-yl)carbamoylamino]-5-oxopentanoic acid
CID 107826218
(2R)-2-[(1-methylpyrazol-3-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902353
2-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 61199626
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 61198123
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 103927622
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid (CID 61199623) is 2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid is Cn1cc(NC(=O)NC(Cc2ccccc2)C(=O)O)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is JBGXVCYOZRJSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-18-9-11(8-15-18)16-14(21)17-12(13(19)20)7-10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid?
2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 61199623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).