1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine

C16H21ClFN3 — CID 64777248

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
SMILESCCC(C)n1ccc(CC(N)Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H21ClFN3/c1-3-11(2)21-7-6-15(20-21)10-14(19)8-12-4-5-13(18)9-16(12)17/h4-7,9,11,14H,3,8,10,19H2,1-2H3
InChIKeyJCNMICBMKNJCFX-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.76
Rot. Bonds6

About 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine

1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine (PubChem CID 64777248) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
PubChem CID64777248
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
SMILESCCC(C)n1ccc(CC(N)Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H21ClFN3/c1-3-11(2)21-7-6-15(20-21)10-14(19)8-12-4-5-13(18)9-16(12)17/h4-7,9,11,14H,3,8,10,19H2,1-2H3
InChIKeyJCNMICBMKNJCFX-UHFFFAOYSA-N
XLogP3.76
TPSA43.84 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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-3-(2,4-difluorophenyl)propan-2-amine
CID 64779610
[1-(2-chloro-4-fluorophenyl)-3-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]hydrazine
CID 105216085
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66072725
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-fluoro-2-methylphenyl)ethanol
CID 64785243
1-(1-butan-2-ylpyrazol-3-yl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135172
1-(2-chloro-4-fluorophenyl)-3-(3,5-difluorophenyl)propan-2-amine
CID 62603337
1-(2-bromo-4-fluorophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
CID 63420117
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-chloro-3-fluorophenyl)ethanol
CID 64784273
[1-(2-bromo-4-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312566
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-fluorophenyl)propan-2-ol
CID 64783184
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(3-fluorophenyl)propan-1-amine
CID 64779066

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine (CID 64777248) is 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine is CCC(C)n1ccc(CC(N)Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine?
The InChIKey is JCNMICBMKNJCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-3-11(2)21-7-6-15(20-21)10-14(19)8-12-4-5-13(18)9-16(12)17/h4-7,9,11,14H,3,8,10,19H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine?
1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine has a molecular weight of 309.82 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine is sourced from PubChem (CID 64777248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).