[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium

C26H20N7O2+ — CID 176857977

IUPAC[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium
SMILESC#Cc1cccc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccccc4N=[N+]=N)cc3)nn2C)c1
InChIInChI=1S/C26H19N7O2/c1-3-17-7-6-8-19(15-17)25(34)29-24-16-23(31-33(24)2)18-11-13-20(14-12-18)28-26(35)21-9-4-5-10-22(21)30-32-27/h1,4-16H,2H3,(H2-,27,28,29,30,31,34,35)/p+1
InChIKeyOFPZRXACYUAMBO-UHFFFAOYSA-O
MW462.49 g/mol
LogP4.75
Rot. Bonds6

About [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium

[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium (PubChem CID 176857977) has the molecular formula C26H20N7O2+ and a molecular weight of 462.49 g/mol. Its IUPAC name is [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium.

Molecular Properties

Compound Name[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium
PubChem CID176857977
Molecular FormulaC26H20N7O2+
Molecular Weight462.49 g/mol
Exact Mass462.17
IUPAC Name[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium
SMILESC#Cc1cccc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccccc4N=[N+]=N)cc3)nn2C)c1
InChIInChI=1S/C26H19N7O2/c1-3-17-7-6-8-19(15-17)25(34)29-24-16-23(31-33(24)2)18-11-13-20(14-12-18)28-26(35)21-9-4-5-10-22(21)30-32-27/h1,4-16H,2H3,(H2-,27,28,29,30,31,34,35)/p+1
InChIKeyOFPZRXACYUAMBO-UHFFFAOYSA-O
XLogP4.75
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
N-[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170346252
methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
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
N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-4-ethynylbenzamide
CID 170346108
N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-2-methylpyridine-3-carboxamide
CID 170346149
3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid
CID 170346165
N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-3-azidobenzamide
CID 170346234
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 [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium?
The IUPAC name of [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium (CID 176857977) is [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium.
What is the SMILES notation for [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium?
The canonical SMILES for [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium is C#Cc1cccc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccccc4N=[N+]=N)cc3)nn2C)c1.
What is the InChIKey of [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium?
The InChIKey is OFPZRXACYUAMBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19N7O2/c1-3-17-7-6-8-19(15-17)25(34)29-24-16-23(31-33(24)2)18-11-13-20(14-12-18)28-26(35)21-9-4-5-10-22(21)30-32-27/h1,4-16H,2H3,(H2-,27,28,29,30,31,34,35)/p+1.
What are the key properties of [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium?
[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium has a molecular weight of 462.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium is sourced from PubChem (CID 176857977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).