2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid

C13H18N4O3 — CID 79283538

IUPAC2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCCc1cn[nH]c1C
InChIInChI=1S/C13H18N4O3/c1-3-7-17(9-12(18)19)13(20)14-6-4-5-11-8-15-16-10(11)2/h1,8H,4-7,9H2,2H3,(H,14,20)(H,15,16)(H,18,19)
InChIKeyJRMJGGBFJMJFMH-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.38
Rot. Bonds7

About 2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid

2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79283538) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79283538
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCCc1cn[nH]c1C
InChIInChI=1S/C13H18N4O3/c1-3-7-17(9-12(18)19)13(20)14-6-4-5-11-8-15-16-10(11)2/h1,8H,4-7,9H2,2H3,(H,14,20)(H,15,16)(H,18,19)
InChIKeyJRMJGGBFJMJFMH-UHFFFAOYSA-N
XLogP0.38
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl]amino]propanoic acid
CID 62039653
3-[ethyl-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl]amino]-2-methylpropanoic acid
CID 62852861
3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 62040744
2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283759
2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283531
2,6-difluoro-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 82800230
3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid
CID 64894782
2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 62040285
5-chloro-2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 115532278
2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79287610
4-hydroxy-2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 103872854
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2H-triazole-4-carboxamide
CID 78924905

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid (CID 79283538) is 2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCCCc1cn[nH]c1C.
What is the InChIKey of 2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is JRMJGGBFJMJFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-7-17(9-12(18)19)13(20)14-6-4-5-11-8-15-16-10(11)2/h1,8H,4-7,9H2,2H3,(H,14,20)(H,15,16)(H,18,19).
What are the key properties of 2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).