2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid

C18H23N3O3S — CID 119179433

IUPAC2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCc1cc(C)n(CCCNC(=O)c2ccccc2SC(C)C(=O)O)n1
InChIInChI=1S/C18H23N3O3S/c1-12-11-13(2)21(20-12)10-6-9-19-17(22)15-7-4-5-8-16(15)25-14(3)18(23)24/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyYXONSWOXQHSYFB-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.89
Rot. Bonds8

About 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119179433) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119179433
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCc1cc(C)n(CCCNC(=O)c2ccccc2SC(C)C(=O)O)n1
InChIInChI=1S/C18H23N3O3S/c1-12-11-13(2)21(20-12)10-6-9-19-17(22)15-7-4-5-8-16(15)25-14(3)18(23)24/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyYXONSWOXQHSYFB-UHFFFAOYSA-N
XLogP2.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.89
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

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide
CID 47038910
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylquinoline-4-carboxamide
CID 2564973
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30954815
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,4-difluorobenzamide
CID 30288354
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide
CID 51217423
2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]benzamide
CID 7444942
5-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluorobenzamide
CID 114536137
(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 29218907
4-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 114536121
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86999484

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 119179433) is 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid is Cc1cc(C)n(CCCNC(=O)c2ccccc2SC(C)C(=O)O)n1.
What is the InChIKey of 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is YXONSWOXQHSYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-11-13(2)21(20-12)10-6-9-19-17(22)15-7-4-5-8-16(15)25-14(3)18(23)24/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 361.47 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119179433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).