2-chloro-4-(1H-pyrazol-5-yl)benzonitrile

C10H6ClN3 — CID 67170102

IUPAC2-chloro-4-(1H-pyrazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccn[nH]2)cc1Cl
InChIInChI=1S/C10H6ClN3/c11-9-5-7(1-2-8(9)6-12)10-3-4-13-14-10/h1-5H,(H,13,14)
InChIKeyBCINLNFBTLIGBU-UHFFFAOYSA-N
MW203.63 g/mol
LogP2.60
Rot. Bonds1

About 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile

2-chloro-4-(1H-pyrazol-5-yl)benzonitrile (PubChem CID 67170102) has the molecular formula C10H6ClN3 and a molecular weight of 203.63 g/mol. Its IUPAC name is 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1H-pyrazol-5-yl)benzonitrile
PubChem CID67170102
Molecular FormulaC10H6ClN3
Molecular Weight203.63 g/mol
Exact Mass203.03
IUPAC Name2-chloro-4-(1H-pyrazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccn[nH]2)cc1Cl
InChIInChI=1S/C10H6ClN3/c11-9-5-7(1-2-8(9)6-12)10-3-4-13-14-10/h1-5H,(H,13,14)
InChIKeyBCINLNFBTLIGBU-UHFFFAOYSA-N
XLogP2.60
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile (CID 67170102) is 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile is N#Cc1ccc(-c2ccn[nH]2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile?
The InChIKey is BCINLNFBTLIGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3/c11-9-5-7(1-2-8(9)6-12)10-3-4-13-14-10/h1-5H,(H,13,14).
What are the key properties of 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile?
2-chloro-4-(1H-pyrazol-5-yl)benzonitrile has a molecular weight of 203.63 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1H-pyrazol-5-yl)benzonitrile is sourced from PubChem (CID 67170102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).