4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile

C14H14ClN3 — CID 141292745

IUPAC4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile
SMILESCCCCn1ccc(-c2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C14H14ClN3/c1-2-3-7-18-8-6-14(17-18)11-4-5-12(10-16)13(15)9-11/h4-6,8-9H,2-3,7H2,1H3
InChIKeyXJVNUJXEISXJJJ-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.88
Rot. Bonds4

About 4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile

4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile (PubChem CID 141292745) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile
PubChem CID141292745
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile
SMILESCCCCn1ccc(-c2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C14H14ClN3/c1-2-3-7-18-8-6-14(17-18)11-4-5-12(10-16)13(15)9-11/h4-6,8-9H,2-3,7H2,1H3
InChIKeyXJVNUJXEISXJJJ-UHFFFAOYSA-N
XLogP3.88
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile?
The IUPAC name of 4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile (CID 141292745) is 4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile?
The canonical SMILES for 4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile is CCCCn1ccc(-c2ccc(C#N)c(Cl)c2)n1.
What is the InChIKey of 4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile?
The InChIKey is XJVNUJXEISXJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c1-2-3-7-18-8-6-14(17-18)11-4-5-12(10-16)13(15)9-11/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile?
4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile has a molecular weight of 259.74 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile is sourced from PubChem (CID 141292745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).