1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine

C16H21ClFN3 — CID 82787681

IUPAC1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine
SMILESCCc1cc(CC(Cc2cccc(Cl)c2F)NC)n(C)n1
InChIInChI=1S/C16H21ClFN3/c1-4-12-9-14(21(3)20-12)10-13(19-2)8-11-6-5-7-15(17)16(11)18/h5-7,9,13,19H,4,8,10H2,1-3H3
InChIKeyCAIDHSKKJYKYRL-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.15
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine

1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine (PubChem CID 82787681) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine
PubChem CID82787681
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine
SMILESCCc1cc(CC(Cc2cccc(Cl)c2F)NC)n(C)n1
InChIInChI=1S/C16H21ClFN3/c1-4-12-9-14(21(3)20-12)10-13(19-2)8-11-6-5-7-15(17)16(11)18/h5-7,9,13,19H,4,8,10H2,1-3H3
InChIKeyCAIDHSKKJYKYRL-UHFFFAOYSA-N
XLogP3.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,6-dichlorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)propan-2-yl]hydrazine
CID 105209868
1-(3-chloro-2-fluorophenyl)-N-methyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107050770
1-(2,3-difluorophenyl)-3-(2,5-dimethylpyrazol-3-yl)-N-methylpropan-2-amine
CID 104996017
1-(2-chloro-3-fluorophenyl)-3-(3-chloro-2-fluorophenyl)-N-methylpropan-2-amine
CID 115983977
5-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole
CID 66048380
1-(3-chloro-2-fluorophenyl)-N-methylheptan-2-amine
CID 82805674
1-(3-chloro-2-fluorophenyl)-3-ethoxy-N-methylpropan-2-amine
CID 82805467
1-(3-bromophenyl)-3-(3-chloro-2-fluorophenyl)-N-methylpropan-2-amine
CID 82806063
1-(3-chloro-2-fluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 82805474
2-(2-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-1-amine
CID 79448466
1-(3-chloro-2-fluorophenyl)-3-(4-iodophenyl)-N-methylpropan-2-amine
CID 82806392
1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine
CID 82789169

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine (CID 82787681) is 1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine is CCc1cc(CC(Cc2cccc(Cl)c2F)NC)n(C)n1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine?
The InChIKey is CAIDHSKKJYKYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-4-12-9-14(21(3)20-12)10-13(19-2)8-11-6-5-7-15(17)16(11)18/h5-7,9,13,19H,4,8,10H2,1-3H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine?
1-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine has a molecular weight of 309.82 g/mol, XLogP of 3.15, 6 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)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 82787681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).