N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine

C12H16ClN3S — CID 114083068

IUPACN-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(C)nc1-c1csc(Cl)c1
InChIInChI=1S/C12H16ClN3S/c1-8(2)14-5-10-6-16(3)15-12(10)9-4-11(13)17-7-9/h4,6-8,14H,5H2,1-3H3
InChIKeyQVTUPPFFHIHDCN-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.30
Rot. Bonds4

About N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine

N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine (PubChem CID 114083068) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine
PubChem CID114083068
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(C)nc1-c1csc(Cl)c1
InChIInChI=1S/C12H16ClN3S/c1-8(2)14-5-10-6-16(3)15-12(10)9-4-11(13)17-7-9/h4,6-8,14H,5H2,1-3H3
InChIKeyQVTUPPFFHIHDCN-UHFFFAOYSA-N
XLogP3.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine (CID 114083068) is N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(C)nc1-c1csc(Cl)c1.
What is the InChIKey of N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is QVTUPPFFHIHDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-8(2)14-5-10-6-16(3)15-12(10)9-4-11(13)17-7-9/h4,6-8,14H,5H2,1-3H3.
What are the key properties of N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine?
N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 269.80 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-chlorothiophen-3-yl)-1-methylpyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 114083068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).