3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate

C14H19N3O2S — CID 84591092

IUPAC3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCC(C)c1ncc(C(=O)OCCCc2cnn(C)c2)s1
InChIInChI=1S/C14H19N3O2S/c1-10(2)13-15-8-12(20-13)14(18)19-6-4-5-11-7-16-17(3)9-11/h7-10H,4-6H2,1-3H3
InChIKeyVNBDJLKKOMTTRP-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.79
Rot. Bonds6

About 3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate

3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 84591092) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate
PubChem CID84591092
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCC(C)c1ncc(C(=O)OCCCc2cnn(C)c2)s1
InChIInChI=1S/C14H19N3O2S/c1-10(2)13-15-8-12(20-13)14(18)19-6-4-5-11-7-16-17(3)9-11/h7-10H,4-6H2,1-3H3
InChIKeyVNBDJLKKOMTTRP-UHFFFAOYSA-N
XLogP2.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
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7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
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CID 64514682
3-(1-methylpyrazol-4-yl)propyl 6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
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CID 103015822

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of 3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate (CID 84591092) is 3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate is CC(C)c1ncc(C(=O)OCCCc2cnn(C)c2)s1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is VNBDJLKKOMTTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(2)13-15-8-12(20-13)14(18)19-6-4-5-11-7-16-17(3)9-11/h7-10H,4-6H2,1-3H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate?
3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)propyl 2-propan-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84591092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).