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

C16H21ClFN3 — CID 140655063

IUPAC1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1c(-c2c(F)cccc2Cl)c(C)nn1C
InChIInChI=1S/C16H21ClFN3/c1-5-9(2)15(19)16-13(10(3)20-21(16)4)14-11(17)7-6-8-12(14)18/h6-9,15H,5,19H2,1-4H3
InChIKeyXXSXSMOHXDRWEO-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.23
Rot. Bonds4

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

1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine (PubChem CID 140655063) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine
PubChem CID140655063
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1c(-c2c(F)cccc2Cl)c(C)nn1C
InChIInChI=1S/C16H21ClFN3/c1-5-9(2)15(19)16-13(10(3)20-21(16)4)14-11(17)7-6-8-12(14)18/h6-9,15H,5,19H2,1-4H3
InChIKeyXXSXSMOHXDRWEO-UHFFFAOYSA-N
XLogP4.23
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylpropan-1-ol
CID 78425895
4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole
CID 131741306
1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 131741305
4-(2,6-difluorophenyl)-5-ethoxy-1,3-dimethylpyrazole
CID 140655072
(1S)-1-(2,6-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171217454
4-(2-chloro-6-fluorophenyl)-3-(5-chlorothiophen-2-yl)-1-methylpyrazol-5-amine
CID 62277454
4-(2-chloro-6-fluorophenyl)-3-pentan-3-yl-1,2-oxazol-5-amine
CID 43335678
[1-(2-chloro-6-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]hydrazine
CID 105289114
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-chloro-6-fluorophenyl)propan-2-yl]hydrazine
CID 105216057
[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 142640449
4-(2,6-difluorophenyl)-N-ethyl-1,3-dimethylpyrazol-5-amine
CID 140655069
3-(bromomethyl)-5-(2-chloro-6-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400069

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine (CID 140655063) is 1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for 1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine is CCC(C)C(N)c1c(-c2c(F)cccc2Cl)c(C)nn1C.
What is the InChIKey of 1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is XXSXSMOHXDRWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-5-9(2)15(19)16-13(10(3)20-21(16)4)14-11(17)7-6-8-12(14)18/h6-9,15H,5,19H2,1-4H3.
What are the key properties of 1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine?
1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 140655063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).