1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine

C14H17ClFN3 — CID 77079167

IUPAC1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
SMILESCCn1cc(CN(C)Cc2cc(F)cc(Cl)c2)cn1
InChIInChI=1S/C14H17ClFN3/c1-3-19-10-12(7-17-19)9-18(2)8-11-4-13(15)6-14(16)5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMKEXFRZWYBXOPG-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.33
Rot. Bonds5

About 1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine

1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine (PubChem CID 77079167) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
PubChem CID77079167
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
SMILESCCn1cc(CN(C)Cc2cc(F)cc(Cl)c2)cn1
InChIInChI=1S/C14H17ClFN3/c1-3-19-10-12(7-17-19)9-18(2)8-11-4-13(15)6-14(16)5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMKEXFRZWYBXOPG-UHFFFAOYSA-N
XLogP3.33
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-5-fluorophenyl)methyl]-N-methylethanamine
CID 130637213
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]aniline
CID 62127965
1-(3-bromophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 22194310
2-[(1-ethylpyrazol-4-yl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76936309
2-chloro-4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 167898185
4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466249
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
N'-[(1-ethylpyrazol-4-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652366
1,4-diethylpyrazole;ethane
CID 143641951
1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 77091747
1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 17277663
ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate
CID 55040533

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine (CID 77079167) is 1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine is CCn1cc(CN(C)Cc2cc(F)cc(Cl)c2)cn1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine?
The InChIKey is MKEXFRZWYBXOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-3-19-10-12(7-17-19)9-18(2)8-11-4-13(15)6-14(16)5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine?
1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine has a molecular weight of 281.76 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 77079167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).