(2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone

C16H14ClIN2O2 — CID 129091761

IUPAC(2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone
SMILESO=C(c1c(Cl)cccc1C1CC1)n1nc(I)c2c1COCC2
InChIInChI=1S/C16H14ClIN2O2/c17-12-3-1-2-10(9-4-5-9)14(12)16(21)20-13-8-22-7-6-11(13)15(18)19-20/h1-3,9H,4-8H2
InChIKeyXGCJVJBUAHAYGE-UHFFFAOYSA-N
MW428.66 g/mol
LogP3.78
Rot. Bonds2

About (2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone

(2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone (PubChem CID 129091761) has the molecular formula C16H14ClIN2O2 and a molecular weight of 428.66 g/mol. Its IUPAC name is (2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone
PubChem CID129091761
Molecular FormulaC16H14ClIN2O2
Molecular Weight428.66 g/mol
Exact Mass427.98
IUPAC Name(2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone
SMILESO=C(c1c(Cl)cccc1C1CC1)n1nc(I)c2c1COCC2
InChIInChI=1S/C16H14ClIN2O2/c17-12-3-1-2-10(9-4-5-9)14(12)16(21)20-13-8-22-7-6-11(13)15(18)19-20/h1-3,9H,4-8H2
InChIKeyXGCJVJBUAHAYGE-UHFFFAOYSA-N
XLogP3.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.66
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone
CID 134168026
methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122492615
(2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone
CID 129091620
methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
CID 122492997
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-ethylindazole-6-carboxylate
CID 123804956
(2-chloro-6-cyclopropylphenyl)-[3-(cyclohexen-1-yl)-4-fluoroindazol-1-yl]methanone
CID 144574981
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 138625309
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122458069
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-formyl-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155365809
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 139292289
2-chloro-6-cyclopentylbenzoyl chloride
CID 90041864
(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
CID 135362036

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone?
The IUPAC name of (2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone (CID 129091761) is (2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone.
What is the SMILES notation for (2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone?
The canonical SMILES for (2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone is O=C(c1c(Cl)cccc1C1CC1)n1nc(I)c2c1COCC2.
What is the InChIKey of (2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone?
The InChIKey is XGCJVJBUAHAYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2O2/c17-12-3-1-2-10(9-4-5-9)14(12)16(21)20-13-8-22-7-6-11(13)15(18)19-20/h1-3,9H,4-8H2.
What are the key properties of (2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone?
(2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone has a molecular weight of 428.66 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone is sourced from PubChem (CID 129091761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).