1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole

C13H14ClN3 — CID 168514990

IUPAC1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole
SMILESClc1ccc(-n2cccn2)c(N2CCCC2)c1
InChIInChI=1S/C13H14ClN3/c14-11-4-5-12(17-9-3-6-15-17)13(10-11)16-7-1-2-8-16/h3-6,9-10H,1-2,7-8H2
InChIKeyNCOPQAOTMYQDDG-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.13
Rot. Bonds2

About 1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole

1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole (PubChem CID 168514990) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole.

Molecular Properties

Compound Name1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole
PubChem CID168514990
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole
SMILESClc1ccc(-n2cccn2)c(N2CCCC2)c1
InChIInChI=1S/C13H14ClN3/c14-11-4-5-12(17-9-3-6-15-17)13(10-11)16-7-1-2-8-16/h3-6,9-10H,1-2,7-8H2
InChIKeyNCOPQAOTMYQDDG-UHFFFAOYSA-N
XLogP3.13
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole?
The IUPAC name of 1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole (CID 168514990) is 1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole.
What is the SMILES notation for 1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole?
The canonical SMILES for 1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole is Clc1ccc(-n2cccn2)c(N2CCCC2)c1.
What is the InChIKey of 1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole?
The InChIKey is NCOPQAOTMYQDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-11-4-5-12(17-9-3-6-15-17)13(10-11)16-7-1-2-8-16/h3-6,9-10H,1-2,7-8H2.
What are the key properties of 1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole?
1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole has a molecular weight of 247.73 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-pyrrolidin-1-ylphenyl)pyrazole is sourced from PubChem (CID 168514990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).