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

C13H15ClFN3 — CID 79578574

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1c(CNCc2ccc(F)c(Cl)c2)cnn1C
InChIInChI=1S/C13H15ClFN3/c1-9-11(8-17-18(9)2)7-16-6-10-3-4-13(15)12(14)5-10/h3-5,8,16H,6-7H2,1-2H3
InChIKeyTYPMCSXCGOHWME-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.81
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 79578574) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
PubChem CID79578574
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1c(CNCc2ccc(F)c(Cl)c2)cnn1C
InChIInChI=1S/C13H15ClFN3/c1-9-11(8-17-18(9)2)7-16-6-10-3-4-13(15)12(14)5-10/h3-5,8,16H,6-7H2,1-2H3
InChIKeyTYPMCSXCGOHWME-UHFFFAOYSA-N
XLogP2.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 113338388
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)methanamine;hydrochloride
CID 126964694
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
CID 81146308
1-(2-bromo-5-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859261
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
1-(4-tert-butylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103851453
1-(3-chloro-4-fluorophenyl)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]methanamine
CID 62537628
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
1-(4-cyclopropylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103528046
1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine
CID 62537761
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-2-methoxyphenol;hydrochloride
CID 126964973

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine (CID 79578574) is 1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine is Cc1c(CNCc2ccc(F)c(Cl)c2)cnn1C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is TYPMCSXCGOHWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-9-11(8-17-18(9)2)7-16-6-10-3-4-13(15)12(14)5-10/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine?
1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 267.74 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 79578574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).