8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid

C19H13Cl3N2O3 — CID 90921164

IUPAC8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCC1(C)Oc2ccc(Cl)cc2-c2c1c(C(=O)O)nn2-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N2O3/c1-19(2)15-16(18(25)26)23-24(13-5-3-10(21)8-12(13)22)17(15)11-7-9(20)4-6-14(11)27-19/h3-8H,1-2H3,(H,25,26)
InChIKeyQULMEBNVRZZQRF-UHFFFAOYSA-N
MW423.68 g/mol
LogP5.83
Rot. Bonds2

About 8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid

8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 90921164) has the molecular formula C19H13Cl3N2O3 and a molecular weight of 423.68 g/mol. Its IUPAC name is 8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID90921164
Molecular FormulaC19H13Cl3N2O3
Molecular Weight423.68 g/mol
Exact Mass422.00
IUPAC Name8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCC1(C)Oc2ccc(Cl)cc2-c2c1c(C(=O)O)nn2-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N2O3/c1-19(2)15-16(18(25)26)23-24(13-5-3-10(21)8-12(13)22)17(15)11-7-9(20)4-6-14(11)27-19/h3-8H,1-2H3,(H,25,26)
InChIKeyQULMEBNVRZZQRF-UHFFFAOYSA-N
XLogP5.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
CID 69164879
N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide
CID 24967573
N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide
CID 24965441
N-(azepan-1-yl)-7-cyano-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24965082
8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
CID 122663219
N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-7-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24964364
3-(2,4-dichlorophenyl)-12-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylic acid
CID 11567228
1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid
CID 11494314
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-methoxyphenyl)pyrazole-3-carboxylic acid
CID 68567859
5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 19356255
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
CID 164738464
CID 164738464

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid (CID 90921164) is 8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid is CC1(C)Oc2ccc(Cl)cc2-c2c1c(C(=O)O)nn2-c1ccc(Cl)cc1Cl.
What is the InChIKey of 8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is QULMEBNVRZZQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O3/c1-19(2)15-16(18(25)26)23-24(13-5-3-10(21)8-12(13)22)17(15)11-7-9(20)4-6-14(11)27-19/h3-8H,1-2H3,(H,25,26).
What are the key properties of 8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 423.68 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 90921164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).