2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid

C16H18FN3O3S — CID 119241427

IUPAC2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCCc1c(C(=O)NCCSCC(=O)O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c1-2-14-13(16(23)18-7-8-24-10-15(21)22)9-19-20(14)12-5-3-11(17)4-6-12/h3-6,9H,2,7-8,10H2,1H3,(H,18,23)(H,21,22)
InChIKeyWXLNMPXAZFAQFE-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.12
Rot. Bonds8

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

2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241427) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241427
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCCc1c(C(=O)NCCSCC(=O)O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c1-2-14-13(16(23)18-7-8-24-10-15(21)22)9-19-20(14)12-5-3-11(17)4-6-12/h3-6,9H,2,7-8,10H2,1H3,(H,18,23)(H,21,22)
InChIKeyWXLNMPXAZFAQFE-UHFFFAOYSA-N
XLogP2.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.12
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-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119176883
N-(3-aminopropyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119406144
N-(3-ethoxypropyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31889145
5-ethyl-N'-(2-fluorobenzoyl)-1-(4-fluorophenyl)pyrazole-4-carbohydrazide
CID 31891063
2-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119252730
2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241397
1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea
CID 86835872
N-[3-(cyclohexylamino)-3-oxopropyl]-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 55952465
5-ethyl-1-(4-fluorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]pyrazole-4-carboxamide;hydrochloride
CID 120947390
5-ethyl-1-(4-fluorophenyl)-N'-(2-hydroxybenzoyl)pyrazole-4-carbohydrazide
CID 31978367
5-ethyl-1-(4-fluorophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119511358
5-ethyl-N-(3-ethylphenyl)-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31887301

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119241427) is 2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid is CCc1c(C(=O)NCCSCC(=O)O)cnn1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is WXLNMPXAZFAQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-2-14-13(16(23)18-7-8-24-10-15(21)22)9-19-20(14)12-5-3-11(17)4-6-12/h3-6,9H,2,7-8,10H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).