[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone

C18H20N6O2 — CID 70733420

IUPAC[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCc4nnc(C)n4CC3)[nH]n2)cc1
InChIInChI=1S/C18H20N6O2/c1-12-19-22-17-7-8-23(9-10-24(12)17)18(25)16-11-15(20-21-16)13-3-5-14(26-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,20,21)
InChIKeyVWLDHDRERMFZEW-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.68
Rot. Bonds3

About [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone

[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone (PubChem CID 70733420) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
PubChem CID70733420
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCc4nnc(C)n4CC3)[nH]n2)cc1
InChIInChI=1S/C18H20N6O2/c1-12-19-22-17-7-8-23(9-10-24(12)17)18(25)16-11-15(20-21-16)13-3-5-14(26-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,20,21)
InChIKeyVWLDHDRERMFZEW-UHFFFAOYSA-N
XLogP1.68
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 20864968
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046465
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
[4-(cyclopentylmethyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70780803
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20953310
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 20953309
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46275255
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70741738
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70719830
2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78862190
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 19514960
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 74244859

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The IUPAC name of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone (CID 70733420) is [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The canonical SMILES for [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone is COc1ccc(-c2cc(C(=O)N3CCc4nnc(C)n4CC3)[nH]n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The InChIKey is VWLDHDRERMFZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-12-19-22-17-7-8-23(9-10-24(12)17)18(25)16-11-15(20-21-16)13-3-5-14(26-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,20,21).
What are the key properties of [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone has a molecular weight of 352.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone is sourced from PubChem (CID 70733420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).