N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide

C12H18N4O3 — CID 4769602

IUPACN-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)C1CCCCC1
InChIInChI=1S/C12H18N4O3/c17-12(10-4-2-1-3-5-10)13-6-7-15-9-11(8-14-15)16(18)19/h8-10H,1-7H2,(H,13,17)
InChIKeyXQZWKMBGMWRPBY-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.49
Rot. Bonds5

About N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide

N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide (PubChem CID 4769602) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide
PubChem CID4769602
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)C1CCCCC1
InChIInChI=1S/C12H18N4O3/c17-12(10-4-2-1-3-5-10)13-6-7-15-9-11(8-14-15)16(18)19/h8-10H,1-7H2,(H,13,17)
InChIKeyXQZWKMBGMWRPBY-UHFFFAOYSA-N
XLogP1.49
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide (CID 4769602) is N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide is O=C(NCCn1cc([N+](=O)[O-])cn1)C1CCCCC1.
What is the InChIKey of N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide?
The InChIKey is XQZWKMBGMWRPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-12(10-4-2-1-3-5-10)13-6-7-15-9-11(8-14-15)16(18)19/h8-10H,1-7H2,(H,13,17).
What are the key properties of N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide?
N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide has a molecular weight of 266.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitropyrazol-1-yl)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 4769602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).