N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C20H20FN5O3 — CID 55907257

IUPACN-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCN(CCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1ccccc1F
InChIInChI=1S/C20H20FN5O3/c1-24(19-6-3-2-5-18(19)21)12-4-11-22-20(27)15-13-23-25(14-15)16-7-9-17(10-8-16)26(28)29/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,22,27)
InChIKeyKNPHUSKSFUUFLH-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.18
Rot. Bonds8

About N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55907257) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55907257
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC NameN-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCN(CCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1ccccc1F
InChIInChI=1S/C20H20FN5O3/c1-24(19-6-3-2-5-18(19)21)12-4-11-22-20(27)15-13-23-25(14-15)16-7-9-17(10-8-16)26(28)29/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,22,27)
InChIKeyKNPHUSKSFUUFLH-UHFFFAOYSA-N
XLogP3.18
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 60511369
N-[3-(2-fluoro-N-methylanilino)propyl]-2-(4-nitrophenoxy)acetamide
CID 55907894
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55702555
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447389
N-(2-anilino-2-oxoethyl)-N-methyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55760807
1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide
CID 55803139
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47057548
N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55756772
N-[2-(dimethylamino)-2-(2-fluorophenyl)ethyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 16677386
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55784998

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55907257) is N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is CN(CCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1ccccc1F.
What is the InChIKey of N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is KNPHUSKSFUUFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-24(19-6-3-2-5-18(19)21)12-4-11-22-20(27)15-13-23-25(14-15)16-7-9-17(10-8-16)26(28)29/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,22,27).
What are the key properties of N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55907257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).