N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide

C12H18N4O3 — CID 23275123

IUPACN-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(C)C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-8-11(16(18)19)10(14-13-8)12(17)15(2)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,13,14)
InChIKeyXLVVGEZUIXXVAG-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.03
Rot. Bonds3

About N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide

N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 23275123) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID23275123
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(C)C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-8-11(16(18)19)10(14-13-8)12(17)15(2)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,13,14)
InChIKeyXLVVGEZUIXXVAG-UHFFFAOYSA-N
XLogP2.03
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide (CID 23275123) is N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)N(C)C2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is XLVVGEZUIXXVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8-11(16(18)19)10(14-13-8)12(17)15(2)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide?
N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 23275123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).