1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine

C12H17N3S — CID 19626524

IUPAC1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccsc1CNCc1cn(C)nc1C
InChIInChI=1S/C12H17N3S/c1-9-4-5-16-12(9)7-13-6-11-8-15(3)14-10(11)2/h4-5,8,13H,6-7H2,1-3H3
InChIKeyHSVUZAWEKCFLQS-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.39
Rot. Bonds4

About 1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine

1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine (PubChem CID 19626524) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
PubChem CID19626524
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccsc1CNCc1cn(C)nc1C
InChIInChI=1S/C12H17N3S/c1-9-4-5-16-12(9)7-13-6-11-8-15(3)14-10(11)2/h4-5,8,13H,6-7H2,1-3H3
InChIKeyHSVUZAWEKCFLQS-UHFFFAOYSA-N
XLogP2.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine (CID 19626524) is 1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine is Cc1ccsc1CNCc1cn(C)nc1C.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The InChIKey is HSVUZAWEKCFLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9-4-5-16-12(9)7-13-6-11-8-15(3)14-10(11)2/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine has a molecular weight of 235.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 19626524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).