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

C14H20ClN3S — CID 124872802

IUPAC(1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
SMILESCC[C@H](NCc1sccc1Cl)c1c(C)nn(C)c1C
InChIInChI=1S/C14H20ClN3S/c1-5-12(14-9(2)17-18(4)10(14)3)16-8-13-11(15)6-7-19-13/h6-7,12,16H,5,8H2,1-4H3/t12-/m0/s1
InChIKeyVUHMCTPEZLXWBF-LBPRGKRZSA-N
MW297.86 g/mol
LogP3.99
Rot. Bonds5

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

(1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine (PubChem CID 124872802) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is (1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
PubChem CID124872802
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name(1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
SMILESCC[C@H](NCc1sccc1Cl)c1c(C)nn(C)c1C
InChIInChI=1S/C14H20ClN3S/c1-5-12(14-9(2)17-18(4)10(14)3)16-8-13-11(15)6-7-19-13/h6-7,12,16H,5,8H2,1-4H3/t12-/m0/s1
InChIKeyVUHMCTPEZLXWBF-LBPRGKRZSA-N
XLogP3.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine?
The IUPAC name of (1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine (CID 124872802) is (1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for (1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for (1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine is CC[C@H](NCc1sccc1Cl)c1c(C)nn(C)c1C.
What is the InChIKey of (1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine?
The InChIKey is VUHMCTPEZLXWBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-5-12(14-9(2)17-18(4)10(14)3)16-8-13-11(15)6-7-19-13/h6-7,12,16H,5,8H2,1-4H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine?
(1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine has a molecular weight of 297.86 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-chlorothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 124872802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).