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

C26H22N4O4 — CID 170346293

IUPACmethyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(-c3cc(NC(=O)c4ccccc4)n(C)n3)cc2)c1
InChIInChI=1S/C26H22N4O4/c1-30-23(28-24(31)18-7-4-3-5-8-18)16-22(29-30)17-11-13-21(14-12-17)27-25(32)19-9-6-10-20(15-19)26(33)34-2/h3-16H,1-2H3,(H,27,32)(H,28,31)
InChIKeyQXGDWBLJIMDMSI-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.38
Rot. Bonds6

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

methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate (PubChem CID 170346293) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate
PubChem CID170346293
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Namemethyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(-c3cc(NC(=O)c4ccccc4)n(C)n3)cc2)c1
InChIInChI=1S/C26H22N4O4/c1-30-23(28-24(31)18-7-4-3-5-8-18)16-22(29-30)17-11-13-21(14-12-17)27-25(32)19-9-6-10-20(15-19)26(33)34-2/h3-16H,1-2H3,(H,27,32)(H,28,31)
InChIKeyQXGDWBLJIMDMSI-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

Analyze methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
CID 70654868
(9a) BIRB796
CID 91663455
(9b) BIRB796
CID 91663456
(11a) BIRB796
CID 91663458
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
Methyl 4-(3-{3,5-dimethyl-1-[6-(piperidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16026961
[2-[(1,3-Diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 16262886
[2-Oxidanylidene-2-[[2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-yl]amino]ethyl] 4-(2-cyanoethanoylamino)benzoate
CID 24978648
Ethyl 4-[4-({2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}methyl)benzamido]benzoate
CID 16022734

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate (CID 170346293) is methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc(-c3cc(NC(=O)c4ccccc4)n(C)n3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate?
The InChIKey is QXGDWBLJIMDMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-30-23(28-24(31)18-7-4-3-5-8-18)16-22(29-30)17-11-13-21(14-12-17)27-25(32)19-9-6-10-20(15-19)26(33)34-2/h3-16H,1-2H3,(H,27,32)(H,28,31).
What are the key properties of methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate?
methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]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-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 170346293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).