3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide

C12H17ClN4O3 — CID 4770022

IUPAC3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide
SMILESO=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NC1CCCCC1
InChIInChI=1S/C12H17ClN4O3/c13-10-8-16(15-12(10)17(19)20)7-6-11(18)14-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,14,18)
InChIKeyKUSJPLOQVPTWMD-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.28
Rot. Bonds5

About 3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide

3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide (PubChem CID 4770022) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide
PubChem CID4770022
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide
SMILESO=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NC1CCCCC1
InChIInChI=1S/C12H17ClN4O3/c13-10-8-16(15-12(10)17(19)20)7-6-11(18)14-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,14,18)
InChIKeyKUSJPLOQVPTWMD-UHFFFAOYSA-N
XLogP2.28
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.28
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 3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide?
The IUPAC name of 3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide (CID 4770022) is 3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide.
What is the SMILES notation for 3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide?
The canonical SMILES for 3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide is O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NC1CCCCC1.
What is the InChIKey of 3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide?
The InChIKey is KUSJPLOQVPTWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c13-10-8-16(15-12(10)17(19)20)7-6-11(18)14-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,14,18).
What are the key properties of 3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide?
3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide has a molecular weight of 300.75 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitropyrazol-1-yl)-N-cyclohexylpropanamide is sourced from PubChem (CID 4770022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).