methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate

C26H22N4O4 — CID 170346238

IUPACmethyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccccc4)cc3)nn2C)c1
InChIInChI=1S/C26H22N4O4/c1-30-23(28-25(32)19-9-6-10-20(15-19)26(33)34-2)16-22(29-30)17-11-13-21(14-12-17)27-24(31)18-7-4-3-5-8-18/h3-16H,1-2H3,(H,27,31)(H,28,32)
InChIKeyFWPIVROCOBIDJL-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.38
Rot. Bonds6

About methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate

methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate (PubChem CID 170346238) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
PubChem CID170346238
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Namemethyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccccc4)cc3)nn2C)c1
InChIInChI=1S/C26H22N4O4/c1-30-23(28-25(32)19-9-6-10-20(15-19)26(33)34-2)16-22(29-30)17-11-13-21(14-12-17)27-24(31)18-7-4-3-5-8-18/h3-16H,1-2H3,(H,27,31)(H,28,32)
InChIKeyFWPIVROCOBIDJL-UHFFFAOYSA-N
XLogP4.38
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170413534
N-[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170346252
2-acetyl-N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]benzamide
CID 176857987
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide
CID 170346312
N-[4-[5-[(3-benzoylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-2-(propoxymethyl)benzamide
CID 176857965
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596540
methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969
N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596524
tert-butyl N-[4-[5-[(4-methoxybenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamate
CID 170596502
3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596437

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate (CID 170346238) is methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccccc4)cc3)nn2C)c1.
What is the InChIKey of methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate?
The InChIKey is FWPIVROCOBIDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-30-23(28-25(32)19-9-6-10-20(15-19)26(33)34-2)16-22(29-30)17-11-13-21(14-12-17)27-24(31)18-7-4-3-5-8-18/h3-16H,1-2H3,(H,27,31)(H,28,32).
What are the key properties of methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate?
methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate has a molecular weight of 454.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate is sourced from PubChem (CID 170346238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).