4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C20H18N2O3S — CID 161349799

IUPAC4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCCC1Sc2ccccc2-c2c1c(C(=O)O)nn2-c1ccc(CO)cc1
InChIInChI=1S/C20H18N2O3S/c1-2-15-17-18(20(24)25)21-22(13-9-7-12(11-23)8-10-13)19(17)14-5-3-4-6-16(14)26-15/h3-10,15,23H,2,11H2,1H3,(H,24,25)
InChIKeyVNTYWKWNXDPWDV-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.29
Rot. Bonds4

About 4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 161349799) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID161349799
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCCC1Sc2ccccc2-c2c1c(C(=O)O)nn2-c1ccc(CO)cc1
InChIInChI=1S/C20H18N2O3S/c1-2-15-17-18(20(24)25)21-22(13-9-7-12(11-23)8-10-13)19(17)14-5-3-4-6-16(14)26-15/h3-10,15,23H,2,11H2,1H3,(H,24,25)
InChIKeyVNTYWKWNXDPWDV-UHFFFAOYSA-N
XLogP4.29
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 67867819
4-bromo-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 151792660
[1-[4-[(dimethylamino)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123865604
4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 82591742
6-methyl-4-oxo-1-(4-propylphenyl)pyridazine-3-carboxylic acid
CID 43154901
6-hydroxy-3-methyl-1-phenyl-6H-thiopyrano[3,2-d]pyrazole-5-carboxylic acid
CID 23269813
[1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123803758
2-cyano-3-oxo-N-(2-phenylethyl)-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanamide
CID 21268456
1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66579057
ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 54461559
4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid
CID 59581391
6-ethyl-4-oxo-1-phenyl-5-propanoylpyridazine-3-carboxylic acid
CID 70472952

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 161349799) is 4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is CCC1Sc2ccccc2-c2c1c(C(=O)O)nn2-c1ccc(CO)cc1.
What is the InChIKey of 4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is VNTYWKWNXDPWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-2-15-17-18(20(24)25)21-22(13-9-7-12(11-23)8-10-13)19(17)14-5-3-4-6-16(14)26-15/h3-10,15,23H,2,11H2,1H3,(H,24,25).
What are the key properties of 4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[4-(hydroxymethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 161349799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).