[4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine

C18H18ClN3 — CID 155524732

IUPAC[4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine
SMILESCc1nn(-c2ccc(CN)cc2)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3/c1-12-18(15-5-7-16(19)8-6-15)13(2)22(21-12)17-9-3-14(11-20)4-10-17/h3-10H,11,20H2,1-2H3
InChIKeyZXZCYOIIQYFCCB-UHFFFAOYSA-N
MW311.82 g/mol
LogP4.27
Rot. Bonds3

About [4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine

[4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine (PubChem CID 155524732) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine
PubChem CID155524732
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name[4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine
SMILESCc1nn(-c2ccc(CN)cc2)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3/c1-12-18(15-5-7-16(19)8-6-15)13(2)22(21-12)17-9-3-14(11-20)4-10-17/h3-10H,11,20H2,1-2H3
InChIKeyZXZCYOIIQYFCCB-UHFFFAOYSA-N
XLogP4.27
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine?
The IUPAC name of [4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine (CID 155524732) is [4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine.
What is the SMILES notation for [4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine?
The canonical SMILES for [4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine is Cc1nn(-c2ccc(CN)cc2)c(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of [4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine?
The InChIKey is ZXZCYOIIQYFCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-12-18(15-5-7-16(19)8-6-15)13(2)22(21-12)17-9-3-14(11-20)4-10-17/h3-10H,11,20H2,1-2H3.
What are the key properties of [4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine?
[4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine has a molecular weight of 311.82 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]methanamine is sourced from PubChem (CID 155524732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).