N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide

C14H20N4O — CID 53015702

IUPACN-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide
SMILESCN(CC#N)C(=O)Cn1cc2c(n1)CCCCCC2
InChIInChI=1S/C14H20N4O/c1-17(9-8-15)14(19)11-18-10-12-6-4-2-3-5-7-13(12)16-18/h10H,2-7,9,11H2,1H3
InChIKeyROLKKIUPRKSNMF-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.52
Rot. Bonds3

About N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide

N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide (PubChem CID 53015702) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide
PubChem CID53015702
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC NameN-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide
SMILESCN(CC#N)C(=O)Cn1cc2c(n1)CCCCCC2
InChIInChI=1S/C14H20N4O/c1-17(9-8-15)14(19)11-18-10-12-6-4-2-3-5-7-13(12)16-18/h10H,2-7,9,11H2,1H3
InChIKeyROLKKIUPRKSNMF-UHFFFAOYSA-N
XLogP1.52
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide (CID 53015702) is N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide is CN(CC#N)C(=O)Cn1cc2c(n1)CCCCCC2.
What is the InChIKey of N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide?
The InChIKey is ROLKKIUPRKSNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-17(9-8-15)14(19)11-18-10-12-6-4-2-3-5-7-13(12)16-18/h10H,2-7,9,11H2,1H3.
What are the key properties of N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide?
N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide has a molecular weight of 260.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-2-yl)-N-methylacetamide is sourced from PubChem (CID 53015702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).