2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid

C15H23N3O3S — CID 120526692

IUPAC2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)Cn1ncc(C(=O)NCCSCC(=O)O)c1C1CC1
InChIInChI=1S/C15H23N3O3S/c1-10(2)8-18-14(11-3-4-11)12(7-17-18)15(21)16-5-6-22-9-13(19)20/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyYJFWPEFMTDAYQY-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.96
Rot. Bonds9

About 2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 120526692) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID120526692
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)Cn1ncc(C(=O)NCCSCC(=O)O)c1C1CC1
InChIInChI=1S/C15H23N3O3S/c1-10(2)8-18-14(11-3-4-11)12(7-17-18)15(21)16-5-6-22-9-13(19)20/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyYJFWPEFMTDAYQY-UHFFFAOYSA-N
XLogP1.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 120522827
2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 120523713
1-[[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120545060
5-cyclopropyl-1-(2-methylpropyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrazole-4-carboxamide
CID 138004235
5-cyclopropyl-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 138035250
2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]pentanoic acid
CID 120534713
2-[4-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid
CID 122109666
5-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 120690714
4-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 119352510
5-cyclopropyl-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124614790
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone
CID 138035787
5-cyclopropyl-4-fluoro-1-(2-methylpropyl)pyrazole
CID 154340469

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid (CID 120526692) is 2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid is CC(C)Cn1ncc(C(=O)NCCSCC(=O)O)c1C1CC1.
What is the InChIKey of 2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is YJFWPEFMTDAYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-10(2)8-18-14(11-3-4-11)12(7-17-18)15(21)16-5-6-22-9-13(19)20/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 325.43 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).