1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide

C16H26N4O3 — CID 75444538

IUPAC1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)N(C)CC1CCC(C)CC1
InChIInChI=1S/C16H26N4O3/c1-5-19-15(14(20(22)23)12(3)17-19)16(21)18(4)10-13-8-6-11(2)7-9-13/h11,13H,5-10H2,1-4H3
InChIKeyNKTNDJCSIRKGCW-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.02
Rot. Bonds5

About 1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide

1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide (PubChem CID 75444538) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide
PubChem CID75444538
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)N(C)CC1CCC(C)CC1
InChIInChI=1S/C16H26N4O3/c1-5-19-15(14(20(22)23)12(3)17-19)16(21)18(4)10-13-8-6-11(2)7-9-13/h11,13H,5-10H2,1-4H3
InChIKeyNKTNDJCSIRKGCW-UHFFFAOYSA-N
XLogP3.02
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide (CID 75444538) is 1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide is CCn1nc(C)c([N+](=O)[O-])c1C(=O)N(C)CC1CCC(C)CC1.
What is the InChIKey of 1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide?
The InChIKey is NKTNDJCSIRKGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-5-19-15(14(20(22)23)12(3)17-19)16(21)18(4)10-13-8-6-11(2)7-9-13/h11,13H,5-10H2,1-4H3.
What are the key properties of 1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide?
1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,3-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 75444538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).