4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide

C18H21IN6O2 — CID 1028481

IUPAC4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)n1
InChIInChI=1S/C18H21IN6O2/c1-23-12-13(19)16(22-23)17(26)21-18-20-14-4-2-3-5-15(14)25(18)7-6-24-8-10-27-11-9-24/h2-5,12H,6-11H2,1H3,(H,20,21,26)
InChIKeyRDWAJVHVWNRDNV-UHFFFAOYSA-N
MW480.31 g/mol
LogP1.96
Rot. Bonds5

About 4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide

4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide (PubChem CID 1028481) has the molecular formula C18H21IN6O2 and a molecular weight of 480.31 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
PubChem CID1028481
Molecular FormulaC18H21IN6O2
Molecular Weight480.31 g/mol
Exact Mass480.08
IUPAC Name4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)n1
InChIInChI=1S/C18H21IN6O2/c1-23-12-13(19)16(22-23)17(26)21-18-20-14-4-2-3-5-15(14)25(18)7-6-24-8-10-27-11-9-24/h2-5,12H,6-11H2,1H3,(H,20,21,26)
InChIKeyRDWAJVHVWNRDNV-UHFFFAOYSA-N
XLogP1.96
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
CID 17026881
4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
CID 4750046
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959274
2-(4-chlorophenyl)-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]acetamide
CID 39734554
2-(4-bromophenyl)-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]acetamide
CID 39855257
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-2-phenoxypropanamide
CID 56725089
3-methoxy-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 91956377
2-fluoro-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]benzamide
CID 118725742
N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 19576141
2,5-dimethyl-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]furan-3-carboxamide
CID 35524627
2,6-difluoro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]benzamide
CID 17374527
N-[1-(2-methylpropyl)benzimidazol-2-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
CID 157012475

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide (CID 1028481) is 4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide is Cn1cc(I)c(C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)n1.
What is the InChIKey of 4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is RDWAJVHVWNRDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN6O2/c1-23-12-13(19)16(22-23)17(26)21-18-20-14-4-2-3-5-15(14)25(18)7-6-24-8-10-27-11-9-24/h2-5,12H,6-11H2,1H3,(H,20,21,26).
What are the key properties of 4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide?
4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 480.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 1028481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).