1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine

C15H19ClFN3O — CID 50955401

IUPAC1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine
SMILESCOc1c(F)cc(CN(C)Cc2cnn(C)c2C)cc1Cl
InChIInChI=1S/C15H19ClFN3O/c1-10-12(7-18-20(10)3)9-19(2)8-11-5-13(16)15(21-4)14(17)6-11/h5-7H,8-9H2,1-4H3
InChIKeyITABWLZAOVEUEG-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.16
Rot. Bonds5

About 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine

1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine (PubChem CID 50955401) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine
PubChem CID50955401
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine
SMILESCOc1c(F)cc(CN(C)Cc2cnn(C)c2C)cc1Cl
InChIInChI=1S/C15H19ClFN3O/c1-10-12(7-18-20(10)3)9-19(2)8-11-5-13(16)15(21-4)14(17)6-11/h5-7H,8-9H2,1-4H3
InChIKeyITABWLZAOVEUEG-UHFFFAOYSA-N
XLogP3.16
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine with MolForge

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Related Compounds

N'-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 117666088
5-Butyl-1-[(4-methoxyphenyl)methyl]pyrazole
CID 10083201
N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(4-methoxybenzyl)ethanamine
CID 46990146
5-Chloro-1-(4-methoxy-benzyl)-1H-pyrazole
CID 70976754
3-Cyclopropyl-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrazole
CID 71844120
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 77090733
(2R)-N-[(3-chloro-4-methoxyphenyl)methyl]-N-methyl-2-(2-methylpyrazol-3-yl)propanamide
CID 164633364
1-[(4-Methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole
CID 17829537
1-(4-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole
CID 59637290
4-[(2-Fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazole
CID 67533938
4-[(3-Fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazole
CID 69944252
(4Z)-5-[(2-fluorophenyl)methyl]-N-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboximidoyl chloride
CID 90083048

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine (CID 50955401) is 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine is COc1c(F)cc(CN(C)Cc2cnn(C)c2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine?
The InChIKey is ITABWLZAOVEUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-10-12(7-18-20(10)3)9-19(2)8-11-5-13(16)15(21-4)14(17)6-11/h5-7H,8-9H2,1-4H3.
What are the key properties of 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine?
1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine has a molecular weight of 311.79 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluoro-4-methoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 50955401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).