(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone

C21H19N7O — CID 154569622

IUPAC(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1nn[nH]n1)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C21H19N7O/c29-21(16-9-5-4-8-15(16)20-24-26-27-25-20)28-12-10-17-18(11-13-28)22-23-19(17)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,23)(H,24,25,26,27)
InChIKeyLULGMKKFBCCUSB-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.50
Rot. Bonds3

About (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone

(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 154569622) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID154569622
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1nn[nH]n1)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C21H19N7O/c29-21(16-9-5-4-8-15(16)20-24-26-27-25-20)28-12-10-17-18(11-13-28)22-23-19(17)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,23)(H,24,25,26,27)
InChIKeyLULGMKKFBCCUSB-UHFFFAOYSA-N
XLogP2.50
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylimidazo[1,2-a]pyridin-8-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154569881
3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
CID 154564346
(2R)-2-cyclohexyl-2-hydroxy-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154569708
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
(2-chloro-3-fluorophenyl)-(3-phenyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
CID 172826981
(5-fluoro-2-methoxyphenyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042269
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146039006
(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044778
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(2-chlorophenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750151
(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154564074
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 146045833

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone (CID 154569622) is (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone is O=C(c1ccccc1-c1nn[nH]n1)N1CCc2[nH]nc(-c3ccccc3)c2CC1.
What is the InChIKey of (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is LULGMKKFBCCUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c29-21(16-9-5-4-8-15(16)20-24-26-27-25-20)28-12-10-17-18(11-13-28)22-23-19(17)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,23)(H,24,25,26,27).
What are the key properties of (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone?
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 385.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 154569622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).