N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide

C18H15F3N6O3 — CID 19614112

IUPACN-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C18H15F3N6O3/c1-25-16(14(9-22-25)27(29)30)17(28)23-11-4-6-12(7-5-11)26-13(10-2-3-10)8-15(24-26)18(19,20)21/h4-10H,2-3H2,1H3,(H,23,28)
InChIKeyKABRMRMZYISQAP-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.66
Rot. Bonds5

About N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide

N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 19614112) has the molecular formula C18H15F3N6O3 and a molecular weight of 420.35 g/mol. Its IUPAC name is N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID19614112
Molecular FormulaC18H15F3N6O3
Molecular Weight420.35 g/mol
Exact Mass420.12
IUPAC NameN-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C18H15F3N6O3/c1-25-16(14(9-22-25)27(29)30)17(28)23-11-4-6-12(7-5-11)26-13(10-2-3-10)8-15(24-26)18(19,20)21/h4-10H,2-3H2,1H3,(H,23,28)
InChIKeyKABRMRMZYISQAP-UHFFFAOYSA-N
XLogP3.66
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.66
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

N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 154467833
4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylaniline
CID 134377497
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide
CID 57436880
N-[2-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-pyridinyl]acetamide;hydrochloride
CID 142797933
1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide
CID 19579467
1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide
CID 752895
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 19563825
4-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10133073
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-quinolin-6-ylacetamide
CID 52913841

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 19614112) is N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1.
What is the InChIKey of N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is KABRMRMZYISQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O3/c1-25-16(14(9-22-25)27(29)30)17(28)23-11-4-6-12(7-5-11)26-13(10-2-3-10)8-15(24-26)18(19,20)21/h4-10H,2-3H2,1H3,(H,23,28).
What are the key properties of N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 420.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19614112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).