2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide

C13H19ClN4O3 — CID 19529286

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC1CCCCCC1
InChIInChI=1S/C13H19ClN4O3/c1-9-12(14)13(18(20)21)16-17(9)8-11(19)15-10-6-4-2-3-5-7-10/h10H,2-8H2,1H3,(H,15,19)
InChIKeyBEQNKGQRRKCOMB-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.59
Rot. Bonds4

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide (PubChem CID 19529286) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide
PubChem CID19529286
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC1CCCCCC1
InChIInChI=1S/C13H19ClN4O3/c1-9-12(14)13(18(20)21)16-17(9)8-11(19)15-10-6-4-2-3-5-7-10/h10H,2-8H2,1H3,(H,15,19)
InChIKeyBEQNKGQRRKCOMB-UHFFFAOYSA-N
XLogP2.59
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.59
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 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide (CID 19529286) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC1CCCCCC1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide?
The InChIKey is BEQNKGQRRKCOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-9-12(14)13(18(20)21)16-17(9)8-11(19)15-10-6-4-2-3-5-7-10/h10H,2-8H2,1H3,(H,15,19).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide has a molecular weight of 314.77 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-cycloheptylacetamide is sourced from PubChem (CID 19529286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).