5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one

C22H21IN6O2 — CID 137074450

IUPAC5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one
SMILESCc1[nH]n(-c2ccc(I)cc2)c(=O)c1/C=N/c1cc2[nH]c(=O)[nH]c2cc1N1CCCC1
InChIInChI=1S/C22H21IN6O2/c1-13-16(21(30)29(27-13)15-6-4-14(23)5-7-15)12-24-19-10-17-18(26-22(31)25-17)11-20(19)28-8-2-3-9-28/h4-7,10-12,27H,2-3,8-9H2,1H3,(H2,25,26,31)/b24-12+
InChIKeyKKBAPWNWPHSMTQ-WYMPLXKRSA-N
MW528.35 g/mol
LogP3.60
Rot. Bonds4

About 5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one

5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one (PubChem CID 137074450) has the molecular formula C22H21IN6O2 and a molecular weight of 528.35 g/mol. Its IUPAC name is 5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one
PubChem CID137074450
Molecular FormulaC22H21IN6O2
Molecular Weight528.35 g/mol
Exact Mass528.08
IUPAC Name5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one
SMILESCc1[nH]n(-c2ccc(I)cc2)c(=O)c1/C=N/c1cc2[nH]c(=O)[nH]c2cc1N1CCCC1
InChIInChI=1S/C22H21IN6O2/c1-13-16(21(30)29(27-13)15-6-4-14(23)5-7-15)12-24-19-10-17-18(26-22(31)25-17)11-20(19)28-8-2-3-9-28/h4-7,10-12,27H,2-3,8-9H2,1H3,(H2,25,26,31)/b24-12+
InChIKeyKKBAPWNWPHSMTQ-WYMPLXKRSA-N
XLogP3.60
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.35
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 137069898
5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 137073857
5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 137074027
6-hydroxy-1,3-dimethyl-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 137073207
5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one
CID 137075237
6-hydroxy-5-[(2-oxo-6-piperidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]-1H-pyrimidine-2,4-dione
CID 137074713
2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one
CID 136688449
1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 137073262
6-hydroxy-1-(4-methoxyphenyl)-5-[(2-oxo-6-piperidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074119
2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135699752
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011
6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 135614637

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one (CID 137074450) is 5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one is Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1/C=N/c1cc2[nH]c(=O)[nH]c2cc1N1CCCC1.
What is the InChIKey of 5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KKBAPWNWPHSMTQ-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H21IN6O2/c1-13-16(21(30)29(27-13)15-6-4-14(23)5-7-15)12-24-19-10-17-18(26-22(31)25-17)11-20(19)28-8-2-3-9-28/h4-7,10-12,27H,2-3,8-9H2,1H3,(H2,25,26,31)/b24-12+.
What are the key properties of 5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one?
5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 528.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 137074450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).