2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid

C15H23N3O3 — CID 115288119

IUPAC2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)CCC2CCCCC2)C(=O)O)cn1
InChIInChI=1S/C15H23N3O3/c1-18-10-12(9-16-18)14(15(20)21)17-13(19)8-7-11-5-3-2-4-6-11/h9-11,14H,2-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyJWHCJJSOHAHPRY-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.02
Rot. Bonds6

About 2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid

2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288119) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288119
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)CCC2CCCCC2)C(=O)O)cn1
InChIInChI=1S/C15H23N3O3/c1-18-10-12(9-16-18)14(15(20)21)17-13(19)8-7-11-5-3-2-4-6-11/h9-11,14H,2-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyJWHCJJSOHAHPRY-UHFFFAOYSA-N
XLogP2.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
CID 115288194
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288800
2-(2-aminopentanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279611
2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289133
2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288703
2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
2-[[2-(4-methylphenyl)acetyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288221
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 103463151

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288119) is 2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)CCC2CCCCC2)C(=O)O)cn1.
What is the InChIKey of 2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is JWHCJJSOHAHPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-18-10-12(9-16-18)14(15(20)21)17-13(19)8-7-11-5-3-2-4-6-11/h9-11,14H,2-8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 293.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).