[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine

C12H14ClN3 — CID 63278852

IUPAC[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine
SMILESCc1c(CN)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c1-9-11(6-14)7-15-16(9)8-10-2-4-12(13)5-3-10/h2-5,7H,6,8,14H2,1H3
InChIKeyMGNOEUDWKVZKPE-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.35
Rot. Bonds3

About [1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine

[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine (PubChem CID 63278852) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine
PubChem CID63278852
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine
SMILESCc1c(CN)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c1-9-11(6-14)7-15-16(9)8-10-2-4-12(13)5-3-10/h2-5,7H,6,8,14H2,1H3
InChIKeyMGNOEUDWKVZKPE-UHFFFAOYSA-N
XLogP2.35
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine (CID 63278852) is [1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine is Cc1c(CN)cnn1Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine?
The InChIKey is MGNOEUDWKVZKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9-11(6-14)7-15-16(9)8-10-2-4-12(13)5-3-10/h2-5,7H,6,8,14H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine?
[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine has a molecular weight of 235.72 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine is sourced from PubChem (CID 63278852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).