1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid

C18H23N3O3S — CID 120629957

IUPAC1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCCCSCCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C18H23N3O3S/c1-2-3-10-25-11-8-17(22)19-13-14-5-4-6-15(12-14)21-9-7-16(20-21)18(23)24/h4-7,9,12H,2-3,8,10-11,13H2,1H3,(H,19,22)(H,23,24)
InChIKeyKXLUZOKMABGAAA-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.11
Rot. Bonds10

About 1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120629957) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120629957
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCCCSCCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C18H23N3O3S/c1-2-3-10-25-11-8-17(22)19-13-14-5-4-6-15(12-14)21-9-7-16(20-21)18(23)24/h4-7,9,12H,2-3,8,10-11,13H2,1H3,(H,19,22)(H,23,24)
InChIKeyKXLUZOKMABGAAA-UHFFFAOYSA-N
XLogP3.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.11
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

1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629976
1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630128
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630057
1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629288
1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629364
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629562
1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629660
1-[3-[[(2-cyclopentyloxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629445
1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629527
1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630002
1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629644

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid (CID 120629957) is 1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid is CCCCSCCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is KXLUZOKMABGAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-3-10-25-11-8-17(22)19-13-14-5-4-6-15(12-14)21-9-7-16(20-21)18(23)24/h4-7,9,12H,2-3,8,10-11,13H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 361.47 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120629957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).