[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C24H20ClN3O3 — CID 2397780

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C24H20ClN3O3/c1-16-22(23(25)28(27-16)14-17-8-3-2-4-9-17)24(30)31-15-21(29)26-20-13-7-11-18-10-5-6-12-19(18)20/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeyLTDFJEMHDCFGGD-UHFFFAOYSA-N
MW433.90 g/mol
LogP4.84
Rot. Bonds6

About [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 2397780) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID2397780
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C24H20ClN3O3/c1-16-22(23(25)28(27-16)14-17-8-3-2-4-9-17)24(30)31-15-21(29)26-20-13-7-11-18-10-5-6-12-19(18)20/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeyLTDFJEMHDCFGGD-UHFFFAOYSA-N
XLogP4.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 2397780) is [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is LTDFJEMHDCFGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-16-22(23(25)28(27-16)14-17-8-3-2-4-9-17)24(30)31-15-21(29)26-20-13-7-11-18-10-5-6-12-19(18)20/h2-13H,14-15H2,1H3,(H,26,29).
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 433.90 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2397780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).