azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone

C18H21N7O — CID 122560039

IUPACazocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cnn(-c3nn[nH]n3)c2)cc1)N1CCCCCCC1
InChIInChI=1S/C18H21N7O/c26-17(24-10-4-2-1-3-5-11-24)15-8-6-14(7-9-15)16-12-19-25(13-16)18-20-22-23-21-18/h6-9,12-13H,1-5,10-11H2,(H,20,21,22,23)
InChIKeyLJIFTULGYLVURS-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.46
Rot. Bonds3

About azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone

azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone (PubChem CID 122560039) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone
PubChem CID122560039
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Nameazocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cnn(-c3nn[nH]n3)c2)cc1)N1CCCCCCC1
InChIInChI=1S/C18H21N7O/c26-17(24-10-4-2-1-3-5-11-24)15-8-6-14(7-9-15)16-12-19-25(13-16)18-20-22-23-21-18/h6-9,12-13H,1-5,10-11H2,(H,20,21,22,23)
InChIKeyLJIFTULGYLVURS-UHFFFAOYSA-N
XLogP2.46
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

morpholin-4-yl-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 32686320
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(3-hydroxy-3-methylpiperidin-1-yl)-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 115874457
azepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 60667576
[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methanone
CID 126424546
5-[4-(pyrrolidine-1-carbonyl)phenyl]-2H-triazole-4-carboxamide
CID 169403975
4-(azocane-1-carbonyl)benzenecarbothioamide
CID 28801480
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 103745670
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
[4-(1-methyltetrazol-5-yl)phenyl]-piperidin-1-ylmethanone
CID 71688434
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 154749674
N,N-diethyl-1-[4-(1-methylpyrazol-4-yl)benzoyl]piperidine-3-carboxamide
CID 119067015

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone?
The IUPAC name of azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone (CID 122560039) is azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone.
What is the SMILES notation for azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone?
The canonical SMILES for azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone is O=C(c1ccc(-c2cnn(-c3nn[nH]n3)c2)cc1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone?
The InChIKey is LJIFTULGYLVURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c26-17(24-10-4-2-1-3-5-11-24)15-8-6-14(7-9-15)16-12-19-25(13-16)18-20-22-23-21-18/h6-9,12-13H,1-5,10-11H2,(H,20,21,22,23).
What are the key properties of azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone?
azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone has a molecular weight of 351.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[4-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]phenyl]methanone is sourced from PubChem (CID 122560039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).