N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide

C34H26N4O4 — CID 170346312

IUPACN-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide
SMILESC#CCOc1ccc(C(=O)c2ccc(C(=O)Nc3ccc(-c4cc(NC(=O)c5ccccc5)n(C)n4)cc3)cc2)cc1
InChIInChI=1S/C34H26N4O4/c1-3-21-42-29-19-15-25(16-20-29)32(39)24-9-11-27(12-10-24)33(40)35-28-17-13-23(14-18-28)30-22-31(38(2)37-30)36-34(41)26-7-5-4-6-8-26/h1,4-20,22H,21H2,2H3,(H,35,40)(H,36,41)
InChIKeyIDELJAAEHHAMAR-UHFFFAOYSA-N
MW554.61 g/mol
LogP5.83
Rot. Bonds9

About N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide

N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide (PubChem CID 170346312) has the molecular formula C34H26N4O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide.

Molecular Properties

Compound NameN-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide
PubChem CID170346312
Molecular FormulaC34H26N4O4
Molecular Weight554.61 g/mol
Exact Mass554.20
IUPAC NameN-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide
SMILESC#CCOc1ccc(C(=O)c2ccc(C(=O)Nc3ccc(-c4cc(NC(=O)c5ccccc5)n(C)n4)cc3)cc2)cc1
InChIInChI=1S/C34H26N4O4/c1-3-21-42-29-19-15-25(16-20-29)32(39)24-9-11-27(12-10-24)33(40)35-28-17-13-23(14-18-28)30-22-31(38(2)37-30)36-34(41)26-7-5-4-6-8-26/h1,4-20,22H,21H2,2H3,(H,35,40)(H,36,41)
InChIKeyIDELJAAEHHAMAR-UHFFFAOYSA-N
XLogP5.83
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide
CID 170412558
methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
2-acetyl-N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]benzamide
CID 176857987
[3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide
CID 176857983
N-[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170346252
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
tert-butyl N-[4-[5-[(4-methoxybenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamate
CID 170596502
N-[4-[5-[(3-benzoylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-2-(propoxymethyl)benzamide
CID 176857965
N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596524
3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid
CID 170346165
[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium
CID 176857977
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 26586379

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide?
The IUPAC name of N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide (CID 170346312) is N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide.
What is the SMILES notation for N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide?
The canonical SMILES for N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide is C#CCOc1ccc(C(=O)c2ccc(C(=O)Nc3ccc(-c4cc(NC(=O)c5ccccc5)n(C)n4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide?
The InChIKey is IDELJAAEHHAMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O4/c1-3-21-42-29-19-15-25(16-20-29)32(39)24-9-11-27(12-10-24)33(40)35-28-17-13-23(14-18-28)30-22-31(38(2)37-30)36-34(41)26-7-5-4-6-8-26/h1,4-20,22H,21H2,2H3,(H,35,40)(H,36,41).
What are the key properties of N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide?
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide has a molecular weight of 554.61 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide is sourced from PubChem (CID 170346312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).