[2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

C27H26N4O3 — CID 46605439

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cnn1-c1ccccn1
InChIInChI=1S/C27H26N4O3/c1-19(2)26-22(17-29-31(26)24-14-8-9-15-28-24)27(33)34-18-25(32)30-23-13-7-6-12-21(23)16-20-10-4-3-5-11-20/h3-15,17,19H,16,18H2,1-2H3,(H,30,32)
InChIKeyPVKMQPBKMFBGQO-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.78
Rot. Bonds8

About [2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

[2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 46605439) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID46605439
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cnn1-c1ccccn1
InChIInChI=1S/C27H26N4O3/c1-19(2)26-22(17-29-31(26)24-14-8-9-15-28-24)27(33)34-18-25(32)30-23-13-7-6-12-21(23)16-20-10-4-3-5-11-20/h3-15,17,19H,16,18H2,1-2H3,(H,30,32)
InChIKeyPVKMQPBKMFBGQO-UHFFFAOYSA-N
XLogP4.78
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-benzylanilino)-2-oxoethyl] 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55648975
[2-(2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605146
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605125
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604939
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604992
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46458881
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55704928
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55704805
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605517
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605579
[2-(naphthalen-1-ylamino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641236
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671283

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 46605439) is [2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is CC(C)c1c(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cnn1-c1ccccn1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is PVKMQPBKMFBGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-19(2)26-22(17-29-31(26)24-14-8-9-15-28-24)27(33)34-18-25(32)30-23-13-7-6-12-21(23)16-20-10-4-3-5-11-20/h3-15,17,19H,16,18H2,1-2H3,(H,30,32).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
[2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 46605439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).