[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C21H26N4O4 — CID 2116369

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H26N4O4/c1-14-19(15(2)25(24-14)17-11-7-4-8-12-17)20(27)29-13-18(26)23-21(28)22-16-9-5-3-6-10-16/h4,7-8,11-12,16H,3,5-6,9-10,13H2,1-2H3,(H2,22,23,26,28)
InChIKeyGQPJFGVMPNCNLR-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.80
Rot. Bonds5

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2116369) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2116369
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H26N4O4/c1-14-19(15(2)25(24-14)17-11-7-4-8-12-17)20(27)29-13-18(26)23-21(28)22-16-9-5-3-6-10-16/h4,7-8,11-12,16H,3,5-6,9-10,13H2,1-2H3,(H2,22,23,26,28)
InChIKeyGQPJFGVMPNCNLR-UHFFFAOYSA-N
XLogP2.80
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3940515
[2-(2-Fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783799
[1-(Cyclohexylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 16279506
[2-(4-Acetamidoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2551040
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2572841
3,5-Dimethyl-1-phenyl-4-pyrazolecarboxylic acid [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxo-5-pyrimidinyl]-2-oxoethyl] ester
CID 2999180
[1-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 3310419
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4300117
[2-(2-Acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4828877
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 25163623
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 25163689

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2116369) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is GQPJFGVMPNCNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14-19(15(2)25(24-14)17-11-7-4-8-12-17)20(27)29-13-18(26)23-21(28)22-16-9-5-3-6-10-16/h4,7-8,11-12,16H,3,5-6,9-10,13H2,1-2H3,(H2,22,23,26,28).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2116369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).