1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine

C16H21ClFN3 — CID 103010148

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCc1cnn(C)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFN3/c1-3-8-19-16(7-4-12-10-20-21(2)11-12)13-5-6-15(18)14(17)9-13/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3
InChIKeyNBCMQYOKEPSGNF-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.89
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine

1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine (PubChem CID 103010148) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
PubChem CID103010148
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCc1cnn(C)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFN3/c1-3-8-19-16(7-4-12-10-20-21(2)11-12)13-5-6-15(18)14(17)9-13/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3
InChIKeyNBCMQYOKEPSGNF-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-fluoro-3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 62126627
1-(5-methylfuran-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 103030136
1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 79003234
1-(4-chloro-3-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 82994452
1-(3-chloro-4-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 115608743
1-(2-bromo-4-methylphenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 103030121
1-(1-methylimidazol-4-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 107977898
1-(2,3-dimethylphenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 103030048
N-[2-(4-chlorophenyl)-1-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 43497238
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 103029843
1-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192278
1-(2-chloro-4-fluorophenyl)-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103009971

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine (CID 103010148) is 1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine is CCCNC(CCc1cnn(C)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The InChIKey is NBCMQYOKEPSGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-3-8-19-16(7-4-12-10-20-21(2)11-12)13-5-6-15(18)14(17)9-13/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 103010148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).