1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide

C21H17FN6O3 — CID 55520788

IUPAC1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3ccccc3F)c2C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17FN6O3/c1-13-11-20(27(25-13)15-7-9-16(10-8-15)28(30)31)24-21(29)17-12-23-26(14(17)2)19-6-4-3-5-18(19)22/h3-12H,1-2H3,(H,24,29)
InChIKeyDRHYVDMIGYUQBH-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.97
Rot. Bonds5

About 1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide

1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide (PubChem CID 55520788) has the molecular formula C21H17FN6O3 and a molecular weight of 420.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide
PubChem CID55520788
Molecular FormulaC21H17FN6O3
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC Name1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3ccccc3F)c2C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17FN6O3/c1-13-11-20(27(25-13)15-7-9-16(10-8-15)28(30)31)24-21(29)17-12-23-26(14(17)2)19-6-4-3-5-18(19)22/h3-12H,1-2H3,(H,24,29)
InChIKeyDRHYVDMIGYUQBH-UHFFFAOYSA-N
XLogP3.97
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-5-methyl-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 33398323
2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508071
2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]quinoline-4-carboxamide
CID 55507906
2-ethoxy-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520199
(E)-3-(2-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520601
5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55519998
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 112845068
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 55520418
6-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55507446

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide (CID 55520788) is 1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide is Cc1cc(NC(=O)c2cnn(-c3ccccc3F)c2C)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide?
The InChIKey is DRHYVDMIGYUQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3/c1-13-11-20(27(25-13)15-7-9-16(10-8-15)28(30)31)24-21(29)17-12-23-26(14(17)2)19-6-4-3-5-18(19)22/h3-12H,1-2H3,(H,24,29).
What are the key properties of 1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide?
1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide has a molecular weight of 420.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 55520788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).