1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C17H11BrN2O2S — CID 123938713

IUPAC1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2Br)c2c1CSc1ccccc1-2
InChIInChI=1S/C17H11BrN2O2S/c18-12-6-2-3-7-13(12)20-16-10-5-1-4-8-14(10)23-9-11(16)15(19-20)17(21)22/h1-8H,9H2,(H,21,22)
InChIKeyRABJZAYYKBPKBL-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.61
Rot. Bonds2

About 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 123938713) has the molecular formula C17H11BrN2O2S and a molecular weight of 387.26 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID123938713
Molecular FormulaC17H11BrN2O2S
Molecular Weight387.26 g/mol
Exact Mass385.97
IUPAC Name1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2Br)c2c1CSc1ccccc1-2
InChIInChI=1S/C17H11BrN2O2S/c18-12-6-2-3-7-13(12)20-16-10-5-1-4-8-14(10)23-9-11(16)15(19-20)17(21)22/h1-8H,9H2,(H,21,22)
InChIKeyRABJZAYYKBPKBL-UHFFFAOYSA-N
XLogP4.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123827813
1-[3-(pyridin-3-ylcarbamoyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123409611
azepan-1-yl-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
CID 22517040
(4-methylpiperazin-1-yl)-(1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
CID 22517041
[1-[4-[(dimethylamino)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123865604
4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid
CID 62875133
2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide
CID 21268456
N,N-diethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517068
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580754
2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 19808404
8-bromo-1-(2-chlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 58124976

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 123938713) is 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2Br)c2c1CSc1ccccc1-2.
What is the InChIKey of 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is RABJZAYYKBPKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2S/c18-12-6-2-3-7-13(12)20-16-10-5-1-4-8-14(10)23-9-11(16)15(19-20)17(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 387.26 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 123938713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).