5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide

C11H14F2N4O3 — CID 175397290

IUPAC5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide
SMILESCc1nn(C(N)=O)c(C2CCC(F)(F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N4O3/c1-6-8(17(19)20)9(16(15-6)10(14)18)7-2-4-11(12,13)5-3-7/h7H,2-5H2,1H3,(H2,14,18)
InChIKeyKPYFEFLGKHNREE-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.32
Rot. Bonds2

About 5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide

5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide (PubChem CID 175397290) has the molecular formula C11H14F2N4O3 and a molecular weight of 288.25 g/mol. Its IUPAC name is 5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide.

Molecular Properties

Compound Name5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide
PubChem CID175397290
Molecular FormulaC11H14F2N4O3
Molecular Weight288.25 g/mol
Exact Mass288.10
IUPAC Name5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide
SMILESCc1nn(C(N)=O)c(C2CCC(F)(F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N4O3/c1-6-8(17(19)20)9(16(15-6)10(14)18)7-2-4-11(12,13)5-3-7/h7H,2-5H2,1H3,(H2,14,18)
InChIKeyKPYFEFLGKHNREE-UHFFFAOYSA-N
XLogP2.32
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,5-dimethyl-4-nitropyrazole-1-carboxamide
CID 134262667
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 23024289
5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid
CID 135371214
5-(4,4-difluorocyclohexyl)-2-methyltriazole-4-carboxamide
CID 175584216
(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
CID 70473634
1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine
CID 65087906
5-(4,4-difluorocyclohexyl)-2,4-dimethylpyridine-3-carboxamide
CID 175397017
3,5-dimethyl-4-nitropyrazole-1-carboximidamide;nitric acid
CID 86749010
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 119381813
trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
CID 102732374

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide?
The IUPAC name of 5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide (CID 175397290) is 5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide.
What is the SMILES notation for 5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide?
The canonical SMILES for 5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide is Cc1nn(C(N)=O)c(C2CCC(F)(F)CC2)c1[N+](=O)[O-].
What is the InChIKey of 5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide?
The InChIKey is KPYFEFLGKHNREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O3/c1-6-8(17(19)20)9(16(15-6)10(14)18)7-2-4-11(12,13)5-3-7/h7H,2-5H2,1H3,(H2,14,18).
What are the key properties of 5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide?
5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide has a molecular weight of 288.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide is sourced from PubChem (CID 175397290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).