4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile

C12H11ClN4 — CID 102669740

IUPAC4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(Cn2cc(CN)cn2)c(Cl)c1
InChIInChI=1S/C12H11ClN4/c13-12-3-9(4-14)1-2-11(12)8-17-7-10(5-15)6-16-17/h1-3,6-7H,5,8,15H2
InChIKeyLVEKTIDCVRTVFY-UHFFFAOYSA-N
MW246.70 g/mol
LogP1.92
Rot. Bonds3

About 4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile

4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile (PubChem CID 102669740) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile
PubChem CID102669740
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(Cn2cc(CN)cn2)c(Cl)c1
InChIInChI=1S/C12H11ClN4/c13-12-3-9(4-14)1-2-11(12)8-17-7-10(5-15)6-16-17/h1-3,6-7H,5,8,15H2
InChIKeyLVEKTIDCVRTVFY-UHFFFAOYSA-N
XLogP1.92
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile (CID 102669740) is 4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile is N#Cc1ccc(Cn2cc(CN)cn2)c(Cl)c1.
What is the InChIKey of 4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile?
The InChIKey is LVEKTIDCVRTVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c13-12-3-9(4-14)1-2-11(12)8-17-7-10(5-15)6-16-17/h1-3,6-7H,5,8,15H2.
What are the key properties of 4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile?
4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile has a molecular weight of 246.70 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102669740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).