ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate

C21H23ClN2O2 — CID 163690249

IUPACethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(C2=CC=CC(C)(C)C=C2)C1
InChIInChI=1S/C21H23ClN2O2/c1-4-26-20(25)18-14-19(15-6-5-12-21(2,3)13-11-15)24(23-18)17-9-7-16(22)8-10-17/h5-13,19H,4,14H2,1-3H3
InChIKeyJSJKIKWZDURTQQ-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.92
Rot. Bonds4

About ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate

ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 163690249) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID163690249
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Nameethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(C2=CC=CC(C)(C)C=C2)C1
InChIInChI=1S/C21H23ClN2O2/c1-4-26-20(25)18-14-19(15-6-5-12-21(2,3)13-11-15)24(23-18)17-9-7-16(22)8-10-17/h5-13,19H,4,14H2,1-3H3
InChIKeyJSJKIKWZDURTQQ-UHFFFAOYSA-N
XLogP4.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate
CID 124709359
ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 14085382
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 23731045
methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 1214823
2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 75358014
ethyl 3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722092
3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
CID 67764413
ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722113
(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate
CID 70901273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate (CID 163690249) is ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(C2=CC=CC(C)(C)C=C2)C1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is JSJKIKWZDURTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-4-26-20(25)18-14-19(15-6-5-12-21(2,3)13-11-15)24(23-18)17-9-7-16(22)8-10-17/h5-13,19H,4,14H2,1-3H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate?
ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 370.88 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 163690249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).