N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide

C15H21N5O3 — CID 7886435

IUPACN-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)C2(C#N)CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N5O3/c1-11-14(20(22)23)12(2)19(17-11)9-13(21)18(3)15(10-16)7-5-4-6-8-15/h4-9H2,1-3H3
InChIKeyYEOJHYJJDSBZRA-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.09
Rot. Bonds4

About N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide

N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide (PubChem CID 7886435) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
PubChem CID7886435
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC NameN-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)C2(C#N)CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N5O3/c1-11-14(20(22)23)12(2)19(17-11)9-13(21)18(3)15(10-16)7-5-4-6-8-15/h4-9H2,1-3H3
InChIKeyYEOJHYJJDSBZRA-UHFFFAOYSA-N
XLogP2.09
TPSA105.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
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 N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide (CID 7886435) is N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide is Cc1nn(CC(=O)N(C)C2(C#N)CCCCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The InChIKey is YEOJHYJJDSBZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-11-14(20(22)23)12(2)19(17-11)9-13(21)18(3)15(10-16)7-5-4-6-8-15/h4-9H2,1-3H3.
What are the key properties of N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide has a molecular weight of 319.37 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 N-(1-cyanocyclohexyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 7886435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).