1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine

C16H21ClFN3 — CID 62729737

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C16H21ClFN3/c1-5-15(19-4)16-10(2)20-21(11(16)3)9-12-13(17)7-6-8-14(12)18/h6-8,15,19H,5,9H2,1-4H3
InChIKeyUUYODAUOCGQETI-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.01
Rot. Bonds5

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine (PubChem CID 62729737) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
PubChem CID62729737
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C16H21ClFN3/c1-5-15(19-4)16-10(2)20-21(11(16)3)9-12-13(17)7-6-8-14(12)18/h6-8,15,19H,5,9H2,1-4H3
InChIKeyUUYODAUOCGQETI-UHFFFAOYSA-N
XLogP4.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 114933991
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiourea
CID 19342999
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203838
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 102859568
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
CID 62730646
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19393783
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
2-(2-chloro-6-fluorophenyl)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 61079857
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea
CID 19342860
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19342997
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19393775

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine (CID 62729737) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine is CCC(NC)c1c(C)nn(Cc2c(F)cccc2Cl)c1C.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is UUYODAUOCGQETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-5-15(19-4)16-10(2)20-21(11(16)3)9-12-13(17)7-6-8-14(12)18/h6-8,15,19H,5,9H2,1-4H3.
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine?
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 62729737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).