3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

C18H21N3O3S — CID 120526348

IUPAC3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCn1ncc(C(=O)Nc2cccc(CSCCC(=O)O)c2)c1C1CC1
InChIInChI=1S/C18H21N3O3S/c1-21-17(13-5-6-13)15(10-19-21)18(24)20-14-4-2-3-12(9-14)11-25-8-7-16(22)23/h2-4,9-10,13H,5-8,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyQFWKVTMQXNDWMI-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.26
Rot. Bonds8

About 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 120526348) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID120526348
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCn1ncc(C(=O)Nc2cccc(CSCCC(=O)O)c2)c1C1CC1
InChIInChI=1S/C18H21N3O3S/c1-21-17(13-5-6-13)15(10-19-21)18(24)20-14-4-2-3-12(9-14)11-25-8-7-16(22)23/h2-4,9-10,13H,5-8,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyQFWKVTMQXNDWMI-UHFFFAOYSA-N
XLogP3.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 120687609
3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241227
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526366
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240713
3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526370
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474017

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 120526348) is 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is Cn1ncc(C(=O)Nc2cccc(CSCCC(=O)O)c2)c1C1CC1.
What is the InChIKey of 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is QFWKVTMQXNDWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-21-17(13-5-6-13)15(10-19-21)18(24)20-14-4-2-3-12(9-14)11-25-8-7-16(22)23/h2-4,9-10,13H,5-8,11H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 359.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 120526348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).