N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine

C14H18ClN3S — CID 81159409

IUPACN-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2cnn(C)c2)c(Cl)c1
InChIInChI=1S/C14H18ClN3S/c1-10(2)16-7-11-4-5-14(13(15)6-11)19-12-8-17-18(3)9-12/h4-6,8-10,16H,7H2,1-3H3
InChIKeyQLSAOHVJAGYXNL-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.72
Rot. Bonds5

About N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine

N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine (PubChem CID 81159409) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
PubChem CID81159409
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC NameN-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2cnn(C)c2)c(Cl)c1
InChIInChI=1S/C14H18ClN3S/c1-10(2)16-7-11-4-5-14(13(15)6-11)19-12-8-17-18(3)9-12/h4-6,8-10,16H,7H2,1-3H3
InChIKeyQLSAOHVJAGYXNL-UHFFFAOYSA-N
XLogP3.72
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine (CID 81159409) is N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Sc2cnn(C)c2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine?
The InChIKey is QLSAOHVJAGYXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-10(2)16-7-11-4-5-14(13(15)6-11)19-12-8-17-18(3)9-12/h4-6,8-10,16H,7H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine?
N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine has a molecular weight of 295.84 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 81159409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).