ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate

C12H17N3O4 — CID 118456668

IUPACethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H17N3O4/c1-2-19-12(16)9-3-5-10(6-4-9)14-8-11(7-13-14)15(17)18/h7-10H,2-6H2,1H3
InChIKeyUMZAMQUOQSRHBK-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.09
Rot. Bonds4

About ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate

ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 118456668) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate
PubChem CID118456668
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nameethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H17N3O4/c1-2-19-12(16)9-3-5-10(6-4-9)14-8-11(7-13-14)15(17)18/h7-10H,2-6H2,1H3
InChIKeyUMZAMQUOQSRHBK-UHFFFAOYSA-N
XLogP2.09
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate (CID 118456668) is ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2cc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is UMZAMQUOQSRHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-12(16)9-3-5-10(6-4-9)14-8-11(7-13-14)15(17)18/h7-10H,2-6H2,1H3.
What are the key properties of ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate?
ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-nitropyrazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118456668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).