8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C17H18ClN3O2S — CID 53000395

IUPAC8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCC2CCCO2)c2c1-c1cc(Cl)ccc1SC2
InChIInChI=1S/C17H18ClN3O2S/c1-21-16-12-7-10(18)4-5-14(12)24-9-13(16)15(20-21)17(22)19-8-11-3-2-6-23-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,22)
InChIKeyMXTCNDOVWXUVEQ-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.26
Rot. Bonds3

About 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 53000395) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID53000395
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCC2CCCO2)c2c1-c1cc(Cl)ccc1SC2
InChIInChI=1S/C17H18ClN3O2S/c1-21-16-12-7-10(18)4-5-14(12)24-9-13(16)15(20-21)17(22)19-8-11-3-2-6-23-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,22)
InChIKeyMXTCNDOVWXUVEQ-UHFFFAOYSA-N
XLogP3.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide with MolForge

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Related Compounds

1-methyl-N-[[(2R)-oxolan-2-yl]methyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide
CID 93068839
5-chloro-2-iodo-N-(oxolan-2-ylmethyl)benzamide
CID 47187984
5-chloro-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19240931
5-chloro-2-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 17297293
2-amino-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 28690163
2-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 19475536
N-cycloheptyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517052
2-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 133167285
6-chloro-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 862279
7-chloro-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]quinoline-3-carboxamide
CID 31883572
5-(4-chlorophenyl)-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 42107591
1-(3-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 94676392

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 53000395) is 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)NCC2CCCO2)c2c1-c1cc(Cl)ccc1SC2.
What is the InChIKey of 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is MXTCNDOVWXUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-21-16-12-7-10(18)4-5-14(12)24-9-13(16)15(20-21)17(22)19-8-11-3-2-6-23-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,22).
What are the key properties of 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 363.87 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 53000395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).