3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide

C19H18IN3O — CID 86710892

IUPAC3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide
SMILESCc1ccccc1CC1(NC(=O)c2ccc3n[nH]c(I)c3c2)CC1
InChIInChI=1S/C19H18IN3O/c1-12-4-2-3-5-14(12)11-19(8-9-19)21-18(24)13-6-7-16-15(10-13)17(20)23-22-16/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,22,23)
InChIKeyAQBMDDXCXUIICQ-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.98
Rot. Bonds4

About 3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide

3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide (PubChem CID 86710892) has the molecular formula C19H18IN3O and a molecular weight of 431.28 g/mol. Its IUPAC name is 3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide
PubChem CID86710892
Molecular FormulaC19H18IN3O
Molecular Weight431.28 g/mol
Exact Mass431.05
IUPAC Name3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide
SMILESCc1ccccc1CC1(NC(=O)c2ccc3n[nH]c(I)c3c2)CC1
InChIInChI=1S/C19H18IN3O/c1-12-4-2-3-5-14(12)11-19(8-9-19)21-18(24)13-6-7-16-15(10-13)17(20)23-22-16/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,22,23)
InChIKeyAQBMDDXCXUIICQ-UHFFFAOYSA-N
XLogP3.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 127026646
N-methyl-3-(2-methylpropyl)-2H-indazole-5-carboxamide
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CID 155538177
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CID 146208902

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide?
The IUPAC name of 3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide (CID 86710892) is 3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide.
What is the SMILES notation for 3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide?
The canonical SMILES for 3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide is Cc1ccccc1CC1(NC(=O)c2ccc3n[nH]c(I)c3c2)CC1.
What is the InChIKey of 3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide?
The InChIKey is AQBMDDXCXUIICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O/c1-12-4-2-3-5-14(12)11-19(8-9-19)21-18(24)13-6-7-16-15(10-13)17(20)23-22-16/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide?
3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide has a molecular weight of 431.28 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide is sourced from PubChem (CID 86710892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).