[2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C30H34ClN3O3 — CID 3899156

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H34ClN3O3/c31-23-18-16-22(17-19-23)29-27(20-33(32-29)24-10-4-1-5-11-24)30(36)37-21-28(35)34(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1,4-5,10-11,16-20,25-26H,2-3,6-9,12-15,21H2
InChIKeyZMMLKICHOUUHAI-UHFFFAOYSA-N
MW520.07 g/mol
LogP6.84
Rot. Bonds7

About [2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

[2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 3899156) has the molecular formula C30H34ClN3O3 and a molecular weight of 520.07 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID3899156
Molecular FormulaC30H34ClN3O3
Molecular Weight520.07 g/mol
Exact Mass519.23
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H34ClN3O3/c31-23-18-16-22(17-19-23)29-27(20-33(32-29)24-10-4-1-5-11-24)30(36)37-21-28(35)34(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1,4-5,10-11,16-20,25-26H,2-3,6-9,12-15,21H2
InChIKeyZMMLKICHOUUHAI-UHFFFAOYSA-N
XLogP6.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842156
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[2-(cyclopropylamino)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475897
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4857146
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 41475510
[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4070116
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 60588958
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842147
[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7806988
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4603093

Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 3899156) is [2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is ZMMLKICHOUUHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O3/c31-23-18-16-22(17-19-23)29-27(20-33(32-29)24-10-4-1-5-11-24)30(36)37-21-28(35)34(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1,4-5,10-11,16-20,25-26H,2-3,6-9,12-15,21H2.
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 520.07 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 3899156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).