2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile

C11H14ClN3 — CID 55136500

IUPAC2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1n1cc(Cl)cn1
InChIInChI=1S/C11H14ClN3/c12-10-7-14-15(8-10)11-5-3-1-2-4-9(11)6-13/h7-9,11H,1-5H2
InChIKeyNHVNTVJHDHWMRO-UHFFFAOYSA-N
MW223.71 g/mol
LogP3.18
Rot. Bonds1

About 2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile

2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile (PubChem CID 55136500) has the molecular formula C11H14ClN3 and a molecular weight of 223.71 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile
PubChem CID55136500
Molecular FormulaC11H14ClN3
Molecular Weight223.71 g/mol
Exact Mass223.09
IUPAC Name2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1n1cc(Cl)cn1
InChIInChI=1S/C11H14ClN3/c12-10-7-14-15(8-10)11-5-3-1-2-4-9(11)6-13/h7-9,11H,1-5H2
InChIKeyNHVNTVJHDHWMRO-UHFFFAOYSA-N
XLogP3.18
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.71
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile (CID 55136500) is 2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile is N#CC1CCCCCC1n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile?
The InChIKey is NHVNTVJHDHWMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3/c12-10-7-14-15(8-10)11-5-3-1-2-4-9(11)6-13/h7-9,11H,1-5H2.
What are the key properties of 2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile?
2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile has a molecular weight of 223.71 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 55136500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).