1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C15H12ClN3O — CID 163819871

IUPAC1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)c2cc(-c3cn[nH]c3)ccc2Cl)CC1
InChIInChI=1S/C15H12ClN3O/c16-13-2-1-10(11-7-18-19-8-11)5-12(13)14(20)6-15(9-17)3-4-15/h1-2,5,7-8H,3-4,6H2,(H,18,19)
InChIKeyASVUDPAVVZTGFW-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.61
Rot. Bonds4

About 1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 163819871) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile
PubChem CID163819871
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)c2cc(-c3cn[nH]c3)ccc2Cl)CC1
InChIInChI=1S/C15H12ClN3O/c16-13-2-1-10(11-7-18-19-8-11)5-12(13)14(20)6-15(9-17)3-4-15/h1-2,5,7-8H,3-4,6H2,(H,18,19)
InChIKeyASVUDPAVVZTGFW-UHFFFAOYSA-N
XLogP3.61
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 163819871) is 1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)c2cc(-c3cn[nH]c3)ccc2Cl)CC1.
What is the InChIKey of 1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The InChIKey is ASVUDPAVVZTGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-13-2-1-10(11-7-18-19-8-11)5-12(13)14(20)6-15(9-17)3-4-15/h1-2,5,7-8H,3-4,6H2,(H,18,19).
What are the key properties of 1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 163819871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).