1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide

C20H20FN5O3 — CID 26446314

IUPAC1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20FN5O3/c1-13-19(14(2)25(24-13)17-7-3-15(21)4-8-17)20(27)23-12-11-22-16-5-9-18(10-6-16)26(28)29/h3-10,22H,11-12H2,1-2H3,(H,23,27)
InChIKeyIALVALCTPVAXEC-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.38
Rot. Bonds7

About 1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide

1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide (PubChem CID 26446314) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
PubChem CID26446314
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20FN5O3/c1-13-19(14(2)25(24-13)17-7-3-15(21)4-8-17)20(27)23-12-11-22-16-5-9-18(10-6-16)26(28)29/h3-10,22H,11-12H2,1-2H3,(H,23,27)
InChIKeyIALVALCTPVAXEC-UHFFFAOYSA-N
XLogP3.38
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
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

1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119502383
N-[2-(ethylamino)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119507312
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446169
methyl 6-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]hexanoate
CID 46657081
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55717023
N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 31588579
1-(4-fluorophenyl)-3,5-dimethyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25336520
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55385283
1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
CID 19578449
N-[4-(cyclopropanecarbonylamino)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 41266192
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide (CID 26446314) is 1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide?
The InChIKey is IALVALCTPVAXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-13-19(14(2)25(24-13)17-7-3-15(21)4-8-17)20(27)23-12-11-22-16-5-9-18(10-6-16)26(28)29/h3-10,22H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide?
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 26446314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).