N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide

C16H20FN3O — CID 93014221

IUPACN-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide
SMILESCC[C@H](C)NC(=O)c1cc(-c2cccc(F)c2)nn1CC
InChIInChI=1S/C16H20FN3O/c1-4-11(3)18-16(21)15-10-14(19-20(15)5-2)12-7-6-8-13(17)9-12/h6-11H,4-5H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyNUJPKEINXFCKPU-NSHDSACASA-N
MW289.35 g/mol
LogP3.24
Rot. Bonds5

About N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide

N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide (PubChem CID 93014221) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide
PubChem CID93014221
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC NameN-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide
SMILESCC[C@H](C)NC(=O)c1cc(-c2cccc(F)c2)nn1CC
InChIInChI=1S/C16H20FN3O/c1-4-11(3)18-16(21)15-10-14(19-20(15)5-2)12-7-6-8-13(17)9-12/h6-11H,4-5H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyNUJPKEINXFCKPU-NSHDSACASA-N
XLogP3.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-butinaca
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(3H)granisetron
CID 3510
5F-Cumyl-PINACA
CID 86274158
AB-Chminaca
CID 44206133
Granisetron (JAN/USAN/INN)
CID 5284566
Amb-fubinaca
CID 119026173
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
methyl (1-(5-fluoropentyl)-1H-indazole-3-carbonyl)valinate
CID 119025812
App-butinaca
CID 154735174
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide (CID 93014221) is N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide is CC[C@H](C)NC(=O)c1cc(-c2cccc(F)c2)nn1CC.
What is the InChIKey of N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide?
The InChIKey is NUJPKEINXFCKPU-NSHDSACASA-N. The full InChI is InChI=1S/C16H20FN3O/c1-4-11(3)18-16(21)15-10-14(19-20(15)5-2)12-7-6-8-13(17)9-12/h6-11H,4-5H2,1-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide?
N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide has a molecular weight of 289.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 93014221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).