[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine

C13H15ClFN3 — CID 102856719

IUPAC[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(Cc2cccc(Cl)c2F)c(C)c1CN
InChIInChI=1S/C13H15ClFN3/c1-8-11(6-16)9(2)18(17-8)7-10-4-3-5-12(14)13(10)15/h3-5H,6-7,16H2,1-2H3
InChIKeyQBKYOGGGBKDOGN-UHFFFAOYSA-N
MW267.73 g/mol
LogP2.80
Rot. Bonds3

About [1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine

[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine (PubChem CID 102856719) has the molecular formula C13H15ClFN3 and a molecular weight of 267.73 g/mol. Its IUPAC name is [1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
PubChem CID102856719
Molecular FormulaC13H15ClFN3
Molecular Weight267.73 g/mol
Exact Mass267.09
IUPAC Name[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(Cc2cccc(Cl)c2F)c(C)c1CN
InChIInChI=1S/C13H15ClFN3/c1-8-11(6-16)9(2)18(17-8)7-10-4-3-5-12(14)13(10)15/h3-5H,6-7,16H2,1-2H3
InChIKeyQBKYOGGGBKDOGN-UHFFFAOYSA-N
XLogP2.80
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 63094942
1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 102859568
1-[(3-chloro-2-fluorophenyl)methyl]-5-methyltriazol-4-amine
CID 102864092
4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 107350414
[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647471
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 62728744
[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 61238142
2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 107347654
[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methanamine
CID 102861719
N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 115983311
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647581
[3-[(4-chloro-3-methylpyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107113900

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine (CID 102856719) is [1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine is Cc1nn(Cc2cccc(Cl)c2F)c(C)c1CN.
What is the InChIKey of [1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The InChIKey is QBKYOGGGBKDOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-8-11(6-16)9(2)18(17-8)7-10-4-3-5-12(14)13(10)15/h3-5H,6-7,16H2,1-2H3.
What are the key properties of [1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine has a molecular weight of 267.73 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 102856719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).