(3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone

C22H22N6O — CID 166250141

IUPAC(3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone
SMILESO=C(c1cc(-c2ccc3ccccc3c2)n[nH]1)N1CCCC(n2ccnn2)CC1
InChIInChI=1S/C22H22N6O/c29-22(27-11-3-6-19(9-12-27)28-13-10-23-26-28)21-15-20(24-25-21)18-8-7-16-4-1-2-5-17(16)14-18/h1-2,4-5,7-8,10,13-15,19H,3,6,9,11-12H2,(H,24,25)
InChIKeyRTDJKIFGQUBEGT-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.69
Rot. Bonds3

About (3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone

(3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone (PubChem CID 166250141) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is (3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone
PubChem CID166250141
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name(3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone
SMILESO=C(c1cc(-c2ccc3ccccc3c2)n[nH]1)N1CCCC(n2ccnn2)CC1
InChIInChI=1S/C22H22N6O/c29-22(27-11-3-6-19(9-12-27)28-13-10-23-26-28)21-15-20(24-25-21)18-8-7-16-4-1-2-5-17(16)14-18/h1-2,4-5,7-8,10,13-15,19H,3,6,9,11-12H2,(H,24,25)
InChIKeyRTDJKIFGQUBEGT-UHFFFAOYSA-N
XLogP3.69
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154842099
[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154850370
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 86881855
(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154842100
7-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,7-diazaspiro[2.5]octan-5-one
CID 154847712
3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 166249068
[4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
CID 121151194
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 86823293
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 20864968
(4-cyclopentylpiperazin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone?
The IUPAC name of (3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone (CID 166250141) is (3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone.
What is the SMILES notation for (3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone?
The canonical SMILES for (3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone is O=C(c1cc(-c2ccc3ccccc3c2)n[nH]1)N1CCCC(n2ccnn2)CC1.
What is the InChIKey of (3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone?
The InChIKey is RTDJKIFGQUBEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c29-22(27-11-3-6-19(9-12-27)28-13-10-23-26-28)21-15-20(24-25-21)18-8-7-16-4-1-2-5-17(16)14-18/h1-2,4-5,7-8,10,13-15,19H,3,6,9,11-12H2,(H,24,25).
What are the key properties of (3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone?
(3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone has a molecular weight of 386.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone is sourced from PubChem (CID 166250141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).