ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate

C25H27Cl2N3O3 — CID 92772738

IUPACethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C(=O)N[C@@H](C)CC(C)C)cc2)n1
InChIInChI=1S/C25H27Cl2N3O3/c1-5-33-25(32)22-14-23(20-11-8-18(26)13-21(20)27)30(29-22)19-9-6-17(7-10-19)24(31)28-16(4)12-15(2)3/h6-11,13-16H,5,12H2,1-4H3,(H,28,31)/t16-/m0/s1
InChIKeyUVCMOJNESNFRTR-INIZCTEOSA-N
MW488.42 g/mol
LogP6.19
Rot. Bonds8

About ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate

ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate (PubChem CID 92772738) has the molecular formula C25H27Cl2N3O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
PubChem CID92772738
Molecular FormulaC25H27Cl2N3O3
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Nameethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C(=O)N[C@@H](C)CC(C)C)cc2)n1
InChIInChI=1S/C25H27Cl2N3O3/c1-5-33-25(32)22-14-23(20-11-8-18(26)13-21(20)27)30(29-22)19-9-6-17(7-10-19)24(31)28-16(4)12-15(2)3/h6-11,13-16H,5,12H2,1-4H3,(H,28,31)/t16-/m0/s1
InChIKeyUVCMOJNESNFRTR-INIZCTEOSA-N
XLogP6.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46082337
ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46084884
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46083143
ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820206
ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 93013460
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820286
ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 92820089
ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92768930
3,4-dichloro-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59897100
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
ethyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate (CID 92772738) is ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C(=O)N[C@@H](C)CC(C)C)cc2)n1.
What is the InChIKey of ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is UVCMOJNESNFRTR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3/c1-5-33-25(32)22-14-23(20-11-8-18(26)13-21(20)27)30(29-22)19-9-6-17(7-10-19)24(31)28-16(4)12-15(2)3/h6-11,13-16H,5,12H2,1-4H3,(H,28,31)/t16-/m0/s1.
What are the key properties of ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 488.42 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 92772738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).