(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'}

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

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Related Compounds

US10287272, Example 6N
CID 129096185
US10287272, Example 17G
CID 129096206
4-[1-(2-Chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 73387703
US10221142, Example 32A
CID 122458074
US10344000, Example 11A
CID 129080576
US10344000, Example 7B
CID 129091521
US10344000, Example 7D
CID 129091522
US10287272, Example 14B
CID 129094904
US10287272, Example 14C
CID 129094905
US10287272, Example 13A
CID 129095855
US10287272, Example 17F
CID 129096205
US10287272, Example 2C
CID 129096275

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).