[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate

C27H26N4O3 — CID 5021411

IUPAC[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c(C)c1
InChIInChI=1S/C27H26N4O3/c1-17-13-18(2)24(19(3)14-17)29-26(32)20(4)34-27(33)23-16-31(22-10-6-5-7-11-22)30-25(23)21-9-8-12-28-15-21/h5-16,20H,1-4H3,(H,29,32)
InChIKeyCVBHJUBBLXYHPV-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.04
Rot. Bonds6

About [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate (PubChem CID 5021411) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
PubChem CID5021411
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
SMILESCc1cc(C)c(NC(=O)C(C)OC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c(C)c1
InChIInChI=1S/C27H26N4O3/c1-17-13-18(2)24(19(3)14-17)29-26(32)20(4)34-27(33)23-16-31(22-10-6-5-7-11-22)30-25(23)21-9-8-12-28-15-21/h5-16,20H,1-4H3,(H,29,32)
InChIKeyCVBHJUBBLXYHPV-UHFFFAOYSA-N
XLogP5.04
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 4238806
[(2R)-1-oxo-1-phenylpropan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 2440747
N-(2,5-dimethylphenyl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 8712640
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 16531009
1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 883433
[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796860
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 26057235
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
N-(2,3-dimethylphenyl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 8714286
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580677
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 4668868
ethyl N-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]carbamate
CID 51218944

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate (CID 5021411) is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate is Cc1cc(C)c(NC(=O)C(C)OC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c(C)c1.
What is the InChIKey of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
The InChIKey is CVBHJUBBLXYHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17-13-18(2)24(19(3)14-17)29-26(32)20(4)34-27(33)23-16-31(22-10-6-5-7-11-22)30-25(23)21-9-8-12-28-15-21/h5-16,20H,1-4H3,(H,29,32).
What are the key properties of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 5021411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).