(2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone

C19H20ClIN2O2 — CID 129091620

IUPAC(2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone
SMILESCC1(CO)CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C19H20ClIN2O2/c1-19(10-24)8-7-13-15(9-19)23(22-17(13)21)18(25)16-12(11-5-6-11)3-2-4-14(16)20/h2-4,11,24H,5-10H2,1H3
InChIKeyHGFZHLCDDGMZIK-UHFFFAOYSA-N
MW470.74 g/mol
LogP4.19
Rot. Bonds3

About (2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone

(2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone (PubChem CID 129091620) has the molecular formula C19H20ClIN2O2 and a molecular weight of 470.74 g/mol. Its IUPAC name is (2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone
PubChem CID129091620
Molecular FormulaC19H20ClIN2O2
Molecular Weight470.74 g/mol
Exact Mass470.03
IUPAC Name(2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone
SMILESCC1(CO)CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C19H20ClIN2O2/c1-19(10-24)8-7-13-15(9-19)23(22-17(13)21)18(25)16-12(11-5-6-11)3-2-4-14(16)20/h2-4,11,24H,5-10H2,1H3
InChIKeyHGFZHLCDDGMZIK-UHFFFAOYSA-N
XLogP4.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone?
The IUPAC name of (2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone (CID 129091620) is (2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone?
The canonical SMILES for (2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone is CC1(CO)CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.
What is the InChIKey of (2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone?
The InChIKey is HGFZHLCDDGMZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClIN2O2/c1-19(10-24)8-7-13-15(9-19)23(22-17(13)21)18(25)16-12(11-5-6-11)3-2-4-14(16)20/h2-4,11,24H,5-10H2,1H3.
What are the key properties of (2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone?
(2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone has a molecular weight of 470.74 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone is sourced from PubChem (CID 129091620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).