2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile

C11H7Cl2N3 — CID 902163

IUPAC2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile
SMILESN#CCc1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C11H7Cl2N3/c12-9-2-1-7(5-10(9)13)11-6-8(3-4-14)15-16-11/h1-2,5-6H,3H2,(H,15,16)
InChIKeyKGBBJCBFCUHTTJ-UHFFFAOYSA-N
MW252.10 g/mol
LogP3.45
Rot. Bonds2

About 2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile

2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile (PubChem CID 902163) has the molecular formula C11H7Cl2N3 and a molecular weight of 252.10 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile
PubChem CID902163
Molecular FormulaC11H7Cl2N3
Molecular Weight252.10 g/mol
Exact Mass251.00
IUPAC Name2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile
SMILESN#CCc1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C11H7Cl2N3/c12-9-2-1-7(5-10(9)13)11-6-8(3-4-14)15-16-11/h1-2,5-6H,3H2,(H,15,16)
InChIKeyKGBBJCBFCUHTTJ-UHFFFAOYSA-N
XLogP3.45
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile (CID 902163) is 2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile is N#CCc1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile?
The InChIKey is KGBBJCBFCUHTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3/c12-9-2-1-7(5-10(9)13)11-6-8(3-4-14)15-16-11/h1-2,5-6H,3H2,(H,15,16).
What are the key properties of 2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile?
2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile has a molecular weight of 252.10 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]acetonitrile is sourced from PubChem (CID 902163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).