(4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine

C25H22N7O+ — CID 2366893

IUPAC(4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2N=C(N)Nc3[nH]c4ccccc4[n+]32)cc1
InChIInChI=1S/C25H21N7O/c1-33-18-13-11-16(12-14-18)22-19(15-31(30-22)17-7-3-2-4-8-17)23-28-24(26)29-25-27-20-9-5-6-10-21(20)32(23)25/h2-15,23H,1H3,(H3,26,27,28,29)/p+1/t23-/m1/s1
InChIKeyPPVBNRDZNHCFMM-HSZRJFAPSA-O
MW436.50 g/mol
LogP3.60
Rot. Bonds4

About (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine

(4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine (PubChem CID 2366893) has the molecular formula C25H22N7O+ and a molecular weight of 436.50 g/mol. Its IUPAC name is (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine.

Molecular Properties

Compound Name(4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
PubChem CID2366893
Molecular FormulaC25H22N7O+
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name(4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2N=C(N)Nc3[nH]c4ccccc4[n+]32)cc1
InChIInChI=1S/C25H21N7O/c1-33-18-13-11-16(12-14-18)22-19(15-31(30-22)17-7-3-2-4-8-17)23-28-24(26)29-25-27-20-9-5-6-10-21(20)32(23)25/h2-15,23H,1H3,(H3,26,27,28,29)/p+1/t23-/m1/s1
InChIKeyPPVBNRDZNHCFMM-HSZRJFAPSA-O
XLogP3.60
TPSA97.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 5019552
(4S)-4-(2-methylphenyl)-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine
CID 7326909
4-fluoro-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 122398732
3-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 172717363
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinolin-4-one
CID 102470522
ethyl 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4044060
ethyl (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1284292
(2R)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2R)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 97354163
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
(2S)-3-[(4-fluorophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2110827
(4S)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
CID 95229021
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1H-benzimidazol-2-amine
CID 4221591

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The IUPAC name of (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine (CID 2366893) is (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine.
What is the SMILES notation for (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The canonical SMILES for (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine is COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2N=C(N)Nc3[nH]c4ccccc4[n+]32)cc1.
What is the InChIKey of (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
The InChIKey is PPVBNRDZNHCFMM-HSZRJFAPSA-O. The full InChI is InChI=1S/C25H21N7O/c1-33-18-13-11-16(12-14-18)22-19(15-31(30-22)17-7-3-2-4-8-17)23-28-24(26)29-25-27-20-9-5-6-10-21(20)32(23)25/h2-15,23H,1H3,(H3,26,27,28,29)/p+1/t23-/m1/s1.
What are the key properties of (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine?
(4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine has a molecular weight of 436.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4,10-dihydro-1H-[1,3,5]triazino[1,2-a]benzimidazol-5-ium-2-amine is sourced from PubChem (CID 2366893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).