ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate

C25H26ClN3O4 — CID 118736179

IUPACethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H26ClN3O4/c1-2-32-24(30)22-16-23(29(28-22)20-12-10-18(26)11-13-20)17-8-14-21(15-9-17)33-25(31)27-19-6-4-3-5-7-19/h8-16,19H,2-7H2,1H3,(H,27,31)
InChIKeyNKUKGPJWAHQCMN-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.79
Rot. Bonds6

About ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate

ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate (PubChem CID 118736179) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
PubChem CID118736179
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Nameethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H26ClN3O4/c1-2-32-24(30)22-16-23(29(28-22)20-12-10-18(26)11-13-20)17-8-14-21(15-9-17)33-25(31)27-19-6-4-3-5-7-19/h8-16,19H,2-7H2,1H3,(H,27,31)
InChIKeyNKUKGPJWAHQCMN-UHFFFAOYSA-N
XLogP5.79
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-[[3-[(2-chloroacetyl)amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
CID 141741220
Ethyl 1-[[4-[(2-chloroacetyl)amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
CID 141741256
N-[2-[2-(2-aminoethyl)pyrrolidin-1-yl]ethyl]-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 44372607
1-(3,4-Dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid
CID 118735624
1-(3,4-Dichlorophenyl)-5-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 118735626
1-(3,4-Dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamothioyl]phenyl]pyrazole-3-carboxylic acid
CID 118735629
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736025
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate
CID 118736026
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
CID 118736027
Ethyl 1-(4-chlorophenyl)-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
CID 118736028
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 118736029
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 118736030

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate (CID 118736179) is ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is NKUKGPJWAHQCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-2-32-24(30)22-16-23(29(28-22)20-12-10-18(26)11-13-20)17-8-14-21(15-9-17)33-25(31)27-19-6-4-3-5-7-19/h8-16,19H,2-7H2,1H3,(H,27,31).
What are the key properties of ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 118736179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).