6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine

C7H10IN3 — CID 154470853

IUPAC6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
SMILESIN1CCc2cn[nH]c2CC1
InChIInChI=1S/C7H10IN3/c8-11-3-1-6-5-9-10-7(6)2-4-11/h5H,1-4H2,(H,9,10)
InChIKeyYXKBLLVPMHSERA-UHFFFAOYSA-N
MW263.08 g/mol
LogP1.16
Rot. Bonds

About 6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine

6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine (PubChem CID 154470853) has the molecular formula C7H10IN3 and a molecular weight of 263.08 g/mol. Its IUPAC name is 6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
PubChem CID154470853
Molecular FormulaC7H10IN3
Molecular Weight263.08 g/mol
Exact Mass262.99
IUPAC Name6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
SMILESIN1CCc2cn[nH]c2CC1
InChIInChI=1S/C7H10IN3/c8-11-3-1-6-5-9-10-7(6)2-4-11/h5H,1-4H2,(H,9,10)
InChIKeyYXKBLLVPMHSERA-UHFFFAOYSA-N
XLogP1.16
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxamide
CID 130658981
[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-1-bicyclo[2.2.2]octanyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 166234515
2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)acetonitrile
CID 131084001
ethane;ethene;bis(6-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine)
CID 162282838
6-(2-bromoprop-2-enyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
CID 130734822
trifluoromethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 153306399
1H-indazol-7-yl(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859698
formic acid;N-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide
CID 175926714
5-chloro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1H-pyridazin-6-one
CID 138484365
(2S)-2-anilino-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 28871514
(1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 136543923
5,5-dimethyl-1,4,6,7-tetrahydroindazole;ethane
CID 144881790

Frequently Asked Questions

What is the IUPAC name of 6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The IUPAC name of 6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine (CID 154470853) is 6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine is IN1CCc2cn[nH]c2CC1.
What is the InChIKey of 6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The InChIKey is YXKBLLVPMHSERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10IN3/c8-11-3-1-6-5-9-10-7(6)2-4-11/h5H,1-4H2,(H,9,10).
What are the key properties of 6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine has a molecular weight of 263.08 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 154470853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).