1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one

C15H15ClN2OS — CID 2739687

IUPAC1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1cc2c(n1)-c1cc(Cl)ccc1SC2
InChIInChI=1S/C15H15ClN2OS/c1-15(2,3)14(19)18-7-9-8-20-12-5-4-10(16)6-11(12)13(9)17-18/h4-7H,8H2,1-3H3
InChIKeyBWVFASDTIXKCDO-UHFFFAOYSA-N
MW306.82 g/mol
LogP4.50
Rot. Bonds

About 1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one

1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 2739687) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one
PubChem CID2739687
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1cc2c(n1)-c1cc(Cl)ccc1SC2
InChIInChI=1S/C15H15ClN2OS/c1-15(2,3)14(19)18-7-9-8-20-12-5-4-10(16)6-11(12)13(9)17-18/h4-7H,8H2,1-3H3
InChIKeyBWVFASDTIXKCDO-UHFFFAOYSA-N
XLogP4.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one (CID 2739687) is 1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1cc2c(n1)-c1cc(Cl)ccc1SC2.
What is the InChIKey of 1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is BWVFASDTIXKCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-15(2,3)14(19)18-7-9-8-20-12-5-4-10(16)6-11(12)13(9)17-18/h4-7H,8H2,1-3H3.
What are the key properties of 1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one?
1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 306.82 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-4H-thiochromeno[4,3-c]pyrazol-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 2739687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).