2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine

C13H16ClN3 — CID 115068545

IUPAC2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine
SMILESCc1cccc(Cn2ncc(CCN)c2Cl)c1
InChIInChI=1S/C13H16ClN3/c1-10-3-2-4-11(7-10)9-17-13(14)12(5-6-15)8-16-17/h2-4,7-8H,5-6,9,15H2,1H3
InChIKeyXMONWCOOHYGGQW-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.39
Rot. Bonds4

About 2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine

2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine (PubChem CID 115068545) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine
PubChem CID115068545
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine
SMILESCc1cccc(Cn2ncc(CCN)c2Cl)c1
InChIInChI=1S/C13H16ClN3/c1-10-3-2-4-11(7-10)9-17-13(14)12(5-6-15)8-16-17/h2-4,7-8H,5-6,9,15H2,1H3
InChIKeyXMONWCOOHYGGQW-UHFFFAOYSA-N
XLogP2.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]methanol
CID 115068523
3-[5-chloro-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 115068649
5-chloro-1-[(3-methylphenyl)methyl]pyrazole
CID 83241528
2-(1-benzyl-5-bromopyrazol-4-yl)ethanamine
CID 115051589
2-(3-methylphenyl)ethanamine;hydrochloride
CID 47003273
[1-[(3-bromophenyl)methyl]-5-chloropyrazol-4-yl]methanol
CID 115068526
5-[2-aminoethyl(methyl)amino]-2-[(3-methylphenyl)methyl]pyridazin-3-one
CID 103223402
3-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-amine
CID 115068648
5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carboxamide
CID 83240421
2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid
CID 115068562
[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine
CID 63278587
2-[1-[(3-methylphenyl)methyl]imidazol-4-yl]ethanamine
CID 79983345

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine?
The IUPAC name of 2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine (CID 115068545) is 2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine is Cc1cccc(Cn2ncc(CCN)c2Cl)c1.
What is the InChIKey of 2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine?
The InChIKey is XMONWCOOHYGGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10-3-2-4-11(7-10)9-17-13(14)12(5-6-15)8-16-17/h2-4,7-8H,5-6,9,15H2,1H3.
What are the key properties of 2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine?
2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine has a molecular weight of 249.75 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 115068545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).