ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate

C19H13Cl3N2O3 — CID 91402425

IUPACethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COc1c(Cl)cccc1-2
InChIInChI=1S/C19H13Cl3N2O3/c1-2-26-19(25)16-12-9-27-18-11(4-3-5-13(18)21)17(12)24(23-16)15-7-6-10(20)8-14(15)22/h3-8H,2,9H2,1H3
InChIKeySLDVQKDNHPDRQC-UHFFFAOYSA-N
MW423.68 g/mol
LogP5.57
Rot. Bonds3

About ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate

ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 91402425) has the molecular formula C19H13Cl3N2O3 and a molecular weight of 423.68 g/mol. Its IUPAC name is ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID91402425
Molecular FormulaC19H13Cl3N2O3
Molecular Weight423.68 g/mol
Exact Mass422.00
IUPAC Nameethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COc1c(Cl)cccc1-2
InChIInChI=1S/C19H13Cl3N2O3/c1-2-26-19(25)16-12-9-27-18-11(4-3-5-13(18)21)17(12)24(23-16)15-7-6-10(20)8-14(15)22/h3-8H,2,9H2,1H3
InChIKeySLDVQKDNHPDRQC-UHFFFAOYSA-N
XLogP5.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;hydrochloride
CID 24967574
ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate
CID 134840662
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 45380504
lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide
CID 159453892
ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
CID 58882521
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
CID 87607226
ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 118436846
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
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CID 58760952

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate (CID 91402425) is ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1COc1c(Cl)cccc1-2.
What is the InChIKey of ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is SLDVQKDNHPDRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O3/c1-2-26-19(25)16-12-9-27-18-11(4-3-5-13(18)21)17(12)24(23-16)15-7-6-10(20)8-14(15)22/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 423.68 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 91402425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).