[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

C23H30ClN3O3 — CID 4538195

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC1CCCC(C)C1C
InChIInChI=1S/C23H30ClN3O3/c1-14-8-7-11-20(15(14)2)25-21(28)13-30-23(29)22-16(3)26-27(17(22)4)12-18-9-5-6-10-19(18)24/h5-6,9-10,14-15,20H,7-8,11-13H2,1-4H3,(H,25,28)
InChIKeyLJPGNXOIFNWKID-UHFFFAOYSA-N
MW431.96 g/mol
LogP4.30
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 4538195) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID4538195
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC1CCCC(C)C1C
InChIInChI=1S/C23H30ClN3O3/c1-14-8-7-11-20(15(14)2)25-21(28)13-30-23(29)22-16(3)26-27(17(22)4)12-18-9-5-6-10-19(18)24/h5-6,9-10,14-15,20H,7-8,11-13H2,1-4H3,(H,25,28)
InChIKeyLJPGNXOIFNWKID-UHFFFAOYSA-N
XLogP4.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (CID 4538195) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC1CCCC(C)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is LJPGNXOIFNWKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3/c1-14-8-7-11-20(15(14)2)25-21(28)13-30-23(29)22-16(3)26-27(17(22)4)12-18-9-5-6-10-19(18)24/h5-6,9-10,14-15,20H,7-8,11-13H2,1-4H3,(H,25,28).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 431.96 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 4538195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).