[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C21H24Cl2N4O4 — CID 2572841

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H24Cl2N4O4/c1-13-18(19(23)27(26-13)11-14-7-5-6-10-16(14)22)20(29)31-12-17(28)25-21(30)24-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H2,24,25,28,30)
InChIKeyGIRLSPYMWNDMND-UHFFFAOYSA-N
MW467.35 g/mol
LogP3.86
Rot. Bonds6

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 2572841) has the molecular formula C21H24Cl2N4O4 and a molecular weight of 467.35 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID2572841
Molecular FormulaC21H24Cl2N4O4
Molecular Weight467.35 g/mol
Exact Mass466.12
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H24Cl2N4O4/c1-13-18(19(23)27(26-13)11-14-7-5-6-10-16(14)22)20(29)31-12-17(28)25-21(30)24-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H2,24,25,28,30)
InChIKeyGIRLSPYMWNDMND-UHFFFAOYSA-N
XLogP3.86
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 2572841) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is GIRLSPYMWNDMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O4/c1-13-18(19(23)27(26-13)11-14-7-5-6-10-16(14)22)20(29)31-12-17(28)25-21(30)24-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H2,24,25,28,30).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 467.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2572841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).