1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde

C12H16N4OS — CID 63839057

IUPAC1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde
SMILESCc1ncsc1CN(C)c1c(C=O)c(C)nn1C
InChIInChI=1S/C12H16N4OS/c1-8-10(6-17)12(16(4)14-8)15(3)5-11-9(2)13-7-18-11/h6-7H,5H2,1-4H3
InChIKeyIKLWHQBEWVPAJV-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.94
Rot. Bonds4

About 1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde

1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde (PubChem CID 63839057) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde
PubChem CID63839057
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde
SMILESCc1ncsc1CN(C)c1c(C=O)c(C)nn1C
InChIInChI=1S/C12H16N4OS/c1-8-10(6-17)12(16(4)14-8)15(3)5-11-9(2)13-7-18-11/h6-7H,5H2,1-4H3
InChIKeyIKLWHQBEWVPAJV-UHFFFAOYSA-N
XLogP1.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde (CID 63839057) is 1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde is Cc1ncsc1CN(C)c1c(C=O)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde?
The InChIKey is IKLWHQBEWVPAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8-10(6-17)12(16(4)14-8)15(3)5-11-9(2)13-7-18-11/h6-7H,5H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde?
1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde has a molecular weight of 264.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyrazole-4-carbaldehyde is sourced from PubChem (CID 63839057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).