N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine

C15H19ClFN3S — CID 114656036

IUPACN-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1ccccc1F)c1c(Cl)cnn1C
InChIInChI=1S/C15H19ClFN3S/c1-3-8-18-13(15-11(16)9-19-20(15)2)10-21-14-7-5-4-6-12(14)17/h4-7,9,13,18H,3,8,10H2,1-2H3
InChIKeyXGCZRFIYOXRUGJ-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.05
Rot. Bonds7

About N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine

N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine (PubChem CID 114656036) has the molecular formula C15H19ClFN3S and a molecular weight of 327.86 g/mol. Its IUPAC name is N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
PubChem CID114656036
Molecular FormulaC15H19ClFN3S
Molecular Weight327.86 g/mol
Exact Mass327.10
IUPAC NameN-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1ccccc1F)c1c(Cl)cnn1C
InChIInChI=1S/C15H19ClFN3S/c1-3-8-18-13(15-11(16)9-19-20(15)2)10-21-14-7-5-4-6-12(14)17/h4-7,9,13,18H,3,8,10H2,1-2H3
InChIKeyXGCZRFIYOXRUGJ-UHFFFAOYSA-N
XLogP4.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chloro-6-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 114650375
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
N-ethyl-2-(2-fluorophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 114656065
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
CID 114647517
N-[1-(4-fluorophenyl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
CID 66051528
N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine
CID 66140977
[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]hydrazine
CID 105236300
N-[2-(2-fluorophenyl)sulfanyl-1-pyrazin-2-ylethyl]propan-1-amine
CID 66053069
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylpentan-1-amine
CID 105046660
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-2-(4-methylphenyl)sulfanylethanamine
CID 114656151
N-[(4-chloro-1-methylpyrazol-5-yl)-(2-chlorophenyl)methyl]propan-1-amine
CID 114649321
N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 114648961

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine (CID 114656036) is N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine is CCCNC(CSc1ccccc1F)c1c(Cl)cnn1C.
What is the InChIKey of N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine?
The InChIKey is XGCZRFIYOXRUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3S/c1-3-8-18-13(15-11(16)9-19-20(15)2)10-21-14-7-5-4-6-12(14)17/h4-7,9,13,18H,3,8,10H2,1-2H3.
What are the key properties of N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine?
N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine has a molecular weight of 327.86 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine is sourced from PubChem (CID 114656036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).