N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide

C16H26N4O3 — CID 19575478

IUPACN-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H26N4O3/c1-5-19-14(13(10-17-19)20(22)23)15(21)18-12-8-6-11(7-9-12)16(2,3)4/h10-12H,5-9H2,1-4H3,(H,18,21)
InChIKeyQVZVDZGAGCVYSW-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.15
Rot. Bonds4

About N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide

N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19575478) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide
PubChem CID19575478
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC NameN-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H26N4O3/c1-5-19-14(13(10-17-19)20(22)23)15(21)18-12-8-6-11(7-9-12)16(2,3)4/h10-12H,5-9H2,1-4H3,(H,18,21)
InChIKeyQVZVDZGAGCVYSW-UHFFFAOYSA-N
XLogP3.15
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.15
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

4-amino-N-cyclopropyl-1-ethylpyrazole-5-carboxamide
CID 65356982
methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
CID 19476462
1-ethyl-N-(2-methylpropyl)-4-nitropyrazole-5-carboxamide
CID 19476369
N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476403
N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 1084310
1-ethyl-4-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-5-carboxamide
CID 51390208
N-(4-tert-butylcyclohexyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19575442
dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476349
1-ethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-4-nitropyrazole-5-carboxamide
CID 51616577
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589
1-ethyl-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19476569
ethyl 1-(cyclopropylmethyl)-4-nitropyrazole-5-carboxylate
CID 70097090

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide (CID 19575478) is N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)NC1CCC(C(C)(C)C)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is QVZVDZGAGCVYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-5-19-14(13(10-17-19)20(22)23)15(21)18-12-8-6-11(7-9-12)16(2,3)4/h10-12H,5-9H2,1-4H3,(H,18,21).
What are the key properties of N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19575478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).