N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide

C16H19FN4O4 — CID 97473415

IUPACN-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(C)c(Oc2ccc([N+](=O)[O-])cc2F)c1C
InChIInChI=1S/C16H19FN4O4/c1-5-9(2)18-15(22)14-10(3)16(20(4)19-14)25-13-7-6-11(21(23)24)8-12(13)17/h6-9H,5H2,1-4H3,(H,18,22)/t9-/m0/s1
InChIKeyOTYPQWSNECWGRL-VIFPVBQESA-N
MW350.35 g/mol
LogP3.10
Rot. Bonds6

About N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide

N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide (PubChem CID 97473415) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide
PubChem CID97473415
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC NameN-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(C)c(Oc2ccc([N+](=O)[O-])cc2F)c1C
InChIInChI=1S/C16H19FN4O4/c1-5-9(2)18-15(22)14-10(3)16(20(4)19-14)25-13-7-6-11(21(23)24)8-12(13)17/h6-9H,5H2,1-4H3,(H,18,22)/t9-/m0/s1
InChIKeyOTYPQWSNECWGRL-VIFPVBQESA-N
XLogP3.10
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 91633454
1-ethyl-5-(2-fluoro-4-nitrophenoxy)-4-methyl-N-(3-methylphenyl)pyrazole-3-carboxamide
CID 83282560
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 98441833
N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
CID 83286082
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473485
N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 98260646
N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 83280957
5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid
CID 172552761
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide
CID 98440601
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 97473385
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 97473380
5-(2-fluoro-4-nitrophenoxy)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide
CID 91634633

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide (CID 97473415) is N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide is CC[C@H](C)NC(=O)c1nn(C)c(Oc2ccc([N+](=O)[O-])cc2F)c1C.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide?
The InChIKey is OTYPQWSNECWGRL-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19FN4O4/c1-5-9(2)18-15(22)14-10(3)16(20(4)19-14)25-13-7-6-11(21(23)24)8-12(13)17/h6-9H,5H2,1-4H3,(H,18,22)/t9-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide?
N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide has a molecular weight of 350.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 97473415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).