1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine

C13H15ClFN3 — CID 55181977

IUPAC1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
SMILESCCn1cc(C(NC)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C13H15ClFN3/c1-3-18-8-10(7-17-18)13(16-2)9-4-5-12(15)11(14)6-9/h4-8,13,16H,3H2,1-2H3
InChIKeyIODYEFSXJDKFDY-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.00
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine

1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine (PubChem CID 55181977) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
PubChem CID55181977
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
SMILESCCn1cc(C(NC)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C13H15ClFN3/c1-3-18-8-10(7-17-18)13(16-2)9-4-5-12(15)11(14)6-9/h4-8,13,16H,3H2,1-2H3
InChIKeyIODYEFSXJDKFDY-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
CID 81492094
1-(3-chloro-4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 55181591
1-(1-ethylpyrazol-4-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine
CID 115815335
[(4-bromo-3-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]hydrazine
CID 105289852
1-(4-bromo-3-fluorophenyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 115807266
1-(3-chloro-4-fluorophenyl)-N-methyl-1-(5-methyl-3-pyridinyl)methanamine
CID 113297209
1-(3-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-N-methylmethanamine
CID 55182168
N-[(4-chloro-3-methylphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115816140
N-[(3-bromo-4-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 82800400
N-[(3-chloro-4-iodophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 103214759
1-(3-chloro-4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 63086652
1-(3,5-dichlorophenyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 115808123

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine (CID 55181977) is 1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine is CCn1cc(C(NC)c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine?
The InChIKey is IODYEFSXJDKFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-3-18-8-10(7-17-18)13(16-2)9-4-5-12(15)11(14)6-9/h4-8,13,16H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine?
1-(3-chloro-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine has a molecular weight of 267.74 g/mol, XLogP of 3.00, 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)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine is sourced from PubChem (CID 55181977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).