1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine

C13H14IN3O — CID 55118042

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine
SMILESCc1nn(C2CCOc3ccccc32)c(N)c1I
InChIInChI=1S/C13H14IN3O/c1-8-12(14)13(15)17(16-8)10-6-7-18-11-5-3-2-4-9(10)11/h2-5,10H,6-7,15H2,1H3
InChIKeyIEQKOCUGPLFKBU-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.75
Rot. Bonds1

About 1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine

1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine (PubChem CID 55118042) has the molecular formula C13H14IN3O and a molecular weight of 355.18 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine
PubChem CID55118042
Molecular FormulaC13H14IN3O
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine
SMILESCc1nn(C2CCOc3ccccc32)c(N)c1I
InChIInChI=1S/C13H14IN3O/c1-8-12(14)13(15)17(16-8)10-6-7-18-11-5-3-2-4-9(10)11/h2-5,10H,6-7,15H2,1H3
InChIKeyIEQKOCUGPLFKBU-UHFFFAOYSA-N
XLogP2.75
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dihydro-2H-chromen-4-yl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-amine
CID 79274894
[1-(3,4-dihydro-2H-chromen-4-yl)tetrazol-5-yl]methanamine
CID 62736158
3-(3,4-dihydro-2H-chromen-4-yl)-5-methylimidazo[4,5-b]pyridin-2-amine
CID 81140893
1-(3,4-dihydro-2H-chromen-4-yl)-4-fluorobenzimidazol-2-amine
CID 62366268
2-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzene-1,2-diamine
CID 115550430
(1R)-1-[3-(3,4-dihydro-2H-chromen-4-yl)imidazol-4-yl]ethanamine
CID 104942975
2-[3-(3,4-dihydro-2H-chromen-4-yl)imidazol-4-yl]ethanamine
CID 114720098
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3,5-dimethylpyrazol-4-amine
CID 104768444
3-(3,4-dihydro-2H-chromen-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 79273247
7-chloro-1-(3,4-dihydro-2H-chromen-4-yl)benzimidazol-2-amine
CID 62366094
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
5-methyl-2-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-3-amine
CID 82245601

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine (CID 55118042) is 1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine is Cc1nn(C2CCOc3ccccc32)c(N)c1I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine?
The InChIKey is IEQKOCUGPLFKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O/c1-8-12(14)13(15)17(16-8)10-6-7-18-11-5-3-2-4-9(10)11/h2-5,10H,6-7,15H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine?
1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine has a molecular weight of 355.18 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-4-iodo-3-methylpyrazol-5-amine is sourced from PubChem (CID 55118042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).