2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine

C12H14ClN3 — CID 174664532

IUPAC2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine
SMILESNCCn1ccc(-c2ccc(CCl)cc2)n1
InChIInChI=1S/C12H14ClN3/c13-9-10-1-3-11(4-2-10)12-5-7-16(15-12)8-6-14/h1-5,7H,6,8-9,14H2
InChIKeyKFQDKHSYLLXBOG-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.25
Rot. Bonds4

About 2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine

2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine (PubChem CID 174664532) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine
PubChem CID174664532
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine
SMILESNCCn1ccc(-c2ccc(CCl)cc2)n1
InChIInChI=1S/C12H14ClN3/c13-9-10-1-3-11(4-2-10)12-5-7-16(15-12)8-6-14/h1-5,7H,6,8-9,14H2
InChIKeyKFQDKHSYLLXBOG-UHFFFAOYSA-N
XLogP2.25
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-chlorophenyl)pyrazol-1-yl]ethanamine
CID 50896468
2-[3-(4-fluorophenyl)pyrazol-1-yl]ethanamine
CID 50896464
[4-(1-butylpyrazol-3-yl)phenyl]methanamine
CID 175348123
2-[3-(3-chloro-4-methylphenyl)pyrazol-1-yl]ethanamine;ethane
CID 142374334
3-(3-phenylpyrazol-1-yl)propan-1-amine
CID 57225194
4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline
CID 142784777
3-[1-(2-aminoethyl)pyrazol-3-yl]aniline
CID 91614982
[4-(1-methylpyrazol-3-yl)phenyl]methanamine;hydrochloride
CID 118377536
1-ethyl-3-(4-ethylphenyl)pyrazole
CID 70954966
[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine
CID 58495574
3-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 175294530
2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine
CID 50896469

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine?
The IUPAC name of 2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine (CID 174664532) is 2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine.
What is the SMILES notation for 2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine?
The canonical SMILES for 2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine is NCCn1ccc(-c2ccc(CCl)cc2)n1.
What is the InChIKey of 2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine?
The InChIKey is KFQDKHSYLLXBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-9-10-1-3-11(4-2-10)12-5-7-16(15-12)8-6-14/h1-5,7H,6,8-9,14H2.
What are the key properties of 2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine?
2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine has a molecular weight of 235.72 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine is sourced from PubChem (CID 174664532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).