ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate

C15H16FN3O3S — CID 19514502

IUPACethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C15H16FN3O3S/c1-2-22-15(21)13(8-23)17-14(20)12-7-11(18-19-12)9-3-5-10(16)6-4-9/h3-7,13,23H,2,8H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyFTNDHWBAJAKNQT-ZDUSSCGKSA-N
MW337.38 g/mol
LogP1.81
Rot. Bonds6

About ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate

ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 19514502) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID19514502
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Nameethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C15H16FN3O3S/c1-2-22-15(21)13(8-23)17-14(20)12-7-11(18-19-12)9-3-5-10(16)6-4-9/h3-7,13,23H,2,8H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyFTNDHWBAJAKNQT-ZDUSSCGKSA-N
XLogP1.81
TPSA84.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
N-(3-aminobutyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 119494892
(2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119369536
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43418024
2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514475
N-(3-amino-2-methylpropyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 119997336
N-(2-amino-2-ethylbutyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 119639746
(2S,3S)-3-methyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 119194391
N-[(4-ethoxyphenyl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 71825312
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030468
butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 46920237

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate (CID 19514502) is ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is FTNDHWBAJAKNQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-2-22-15(21)13(8-23)17-14(20)12-7-11(18-19-12)9-3-5-10(16)6-4-9/h3-7,13,23H,2,8H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 337.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19514502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).