5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide

C19H16IN3O3 — CID 24648594

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)cc1I
InChIInChI=1S/C19H16IN3O3/c1-11-2-4-13(9-15(11)20)22-19(24)14-10-21-23-18(14)12-3-5-16-17(8-12)26-7-6-25-16/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,22,24)
InChIKeyKAEBAGWIRQEOGC-UHFFFAOYSA-N
MW461.26 g/mol
LogP4.01
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide (PubChem CID 24648594) has the molecular formula C19H16IN3O3 and a molecular weight of 461.26 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide
PubChem CID24648594
Molecular FormulaC19H16IN3O3
Molecular Weight461.26 g/mol
Exact Mass461.02
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)cc1I
InChIInChI=1S/C19H16IN3O3/c1-11-2-4-13(9-15(11)20)22-19(24)14-10-21-23-18(14)12-3-5-16-17(8-12)26-7-6-25-16/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,22,24)
InChIKeyKAEBAGWIRQEOGC-UHFFFAOYSA-N
XLogP4.01
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 17457550
N-(3-iodo-4-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 63997812
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(furan-2-carbonylamino)phenyl]-1H-pyrazole-4-carboxamide
CID 24620605
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazole-4-carboxamide
CID 24610816
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide
CID 24594631
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 17438402
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 94566157
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-1H-pyrazole-4-carboxamide
CID 24595734
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
N-(1H-indazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763744
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 51645764

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide (CID 24648594) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide is Cc1ccc(NC(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)cc1I.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is KAEBAGWIRQEOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN3O3/c1-11-2-4-13(9-15(11)20)22-19(24)14-10-21-23-18(14)12-3-5-16-17(8-12)26-7-6-25-16/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 461.26 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 24648594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).