N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine

C16H21ClFN3 — CID 115808190

IUPACN-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CCC)c1)c1c(F)cccc1Cl
InChIInChI=1S/C16H21ClFN3/c1-3-8-19-16(12-10-20-21(11-12)9-4-2)15-13(17)6-5-7-14(15)18/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3
InChIKeyAJVYDBFPQAHRPZ-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.17
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine

N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 115808190) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID115808190
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CCC)c1)c1c(F)cccc1Cl
InChIInChI=1S/C16H21ClFN3/c1-3-8-19-16(12-10-20-21(11-12)9-4-2)15-13(17)6-5-7-14(15)18/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3
InChIKeyAJVYDBFPQAHRPZ-UHFFFAOYSA-N
XLogP4.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanol
CID 63895060
N-[(3-chloro-2-methylphenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 107102084
N-[(2-chloro-6-fluorophenyl)-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 61317545
N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 82788217
N-[(2-chloro-6-fluorophenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 105038416
[(2-chloro-6-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]hydrazine
CID 105288642
N-[(2-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 55181521
N-[(2-chloro-6-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991614
N-[(2,6-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494722
N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 115815847
N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 115808137
N-[(5-methylfuran-2-yl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 115807959

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine (CID 115808190) is N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(c1cnn(CCC)c1)c1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is AJVYDBFPQAHRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-3-8-19-16(12-10-20-21(11-12)9-4-2)15-13(17)6-5-7-14(15)18/h5-7,10-11,16,19H,3-4,8-9H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115808190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).