1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine

C9H16ClN3S — CID 105186111

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine
SMILESCNC(CCSC)c1c(Cl)cnn1C
InChIInChI=1S/C9H16ClN3S/c1-11-8(4-5-14-3)9-7(10)6-12-13(9)2/h6,8,11H,4-5H2,1-3H3
InChIKeyPTUMDNFTMAFTDM-UHFFFAOYSA-N
MW233.77 g/mol
LogP2.09
Rot. Bonds5

About 1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine

1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine (PubChem CID 105186111) has the molecular formula C9H16ClN3S and a molecular weight of 233.77 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine
PubChem CID105186111
Molecular FormulaC9H16ClN3S
Molecular Weight233.77 g/mol
Exact Mass233.08
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine
SMILESCNC(CCSC)c1c(Cl)cnn1C
InChIInChI=1S/C9H16ClN3S/c1-11-8(4-5-14-3)9-7(10)6-12-13(9)2/h6,8,11H,4-5H2,1-3H3
InChIKeyPTUMDNFTMAFTDM-UHFFFAOYSA-N
XLogP2.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.77
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 114648465
1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-(2-methylphenyl)propan-1-amine
CID 105186017
1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 114648390
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 105046655
2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine
CID 114660124
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 114656071
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine
CID 105046403
N-methyl-3-methylsulfanyl-1-(1-propylpyrazol-4-yl)propan-1-amine
CID 105103970
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 114658003
(2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106139080
1-(4-chloro-1-methylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106849011

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine (CID 105186111) is 1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine is CNC(CCSC)c1c(Cl)cnn1C.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine?
The InChIKey is PTUMDNFTMAFTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S/c1-11-8(4-5-14-3)9-7(10)6-12-13(9)2/h6,8,11H,4-5H2,1-3H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine?
1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine has a molecular weight of 233.77 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 105186111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).