methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate

C16H18FN3O3 — CID 87040238

IUPACmethyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate
SMILESCCc1c(C(=O)N[C@@H](C)C(=O)OC)cnn1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3/c1-4-14-13(15(21)19-10(2)16(22)23-3)9-18-20(14)12-7-5-11(17)6-8-12/h5-10H,4H2,1-3H3,(H,19,21)/t10-/m0/s1
InChIKeyYNPSKJLBARUROG-JTQLQIEISA-N
MW319.34 g/mol
LogP1.87
Rot. Bonds5

About methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate

methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate (PubChem CID 87040238) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate
PubChem CID87040238
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Namemethyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate
SMILESCCc1c(C(=O)N[C@@H](C)C(=O)OC)cnn1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3/c1-4-14-13(15(21)19-10(2)16(22)23-3)9-18-20(14)12-7-5-11(17)6-8-12/h5-10H,4H2,1-3H3,(H,19,21)/t10-/m0/s1
InChIKeyYNPSKJLBARUROG-JTQLQIEISA-N
XLogP1.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 120506558
N-(2-amino-1-cyclopropylethyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 119614350
5-ethyl-1-(4-fluorophenyl)-N'-(2-hydroxybenzoyl)pyrazole-4-carbohydrazide
CID 31978367
N-(3,4-dimethoxyphenyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31900906
1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea
CID 86835872
N-(3-aminopropyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119406144
5-ethyl-N-[1-(4-fluorophenyl)ethyl]-1-(6-methoxypyridazin-3-yl)pyrazole-4-carboxamide
CID 46589301
5-ethyl-1-(4-fluorophenyl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 46589003
5-ethyl-N'-(2-fluorobenzoyl)-1-(4-fluorophenyl)pyrazole-4-carbohydrazide
CID 31891063
3-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119176883
2-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119252730
N-(3-ethoxypropyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31889145

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate (CID 87040238) is methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate is CCc1c(C(=O)N[C@@H](C)C(=O)OC)cnn1-c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate?
The InChIKey is YNPSKJLBARUROG-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-4-14-13(15(21)19-10(2)16(22)23-3)9-18-20(14)12-7-5-11(17)6-8-12/h5-10H,4H2,1-3H3,(H,19,21)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate?
methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate has a molecular weight of 319.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 87040238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).