[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone

C20H26N4O4 — CID 70741738

IUPAC[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCN([C@H]4COC[C@@H]4O)CC3)[nH]n2)cc1
InChIInChI=1S/C20H26N4O4/c1-27-15-5-3-14(4-6-15)16-11-17(22-21-16)20(26)24-8-2-7-23(9-10-24)18-12-28-13-19(18)25/h3-6,11,18-19,25H,2,7-10,12-13H2,1H3,(H,21,22)/t18-,19-/m0/s1
InChIKeyZVKRVAJKRGNTOO-OALUTQOASA-N
MW386.45 g/mol
LogP0.99
Rot. Bonds4

About [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone

[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 70741738) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID70741738
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCN([C@H]4COC[C@@H]4O)CC3)[nH]n2)cc1
InChIInChI=1S/C20H26N4O4/c1-27-15-5-3-14(4-6-15)16-11-17(22-21-16)20(26)24-8-2-7-23(9-10-24)18-12-28-13-19(18)25/h3-6,11,18-19,25H,2,7-10,12-13H2,1H3,(H,21,22)/t18-,19-/m0/s1
InChIKeyZVKRVAJKRGNTOO-OALUTQOASA-N
XLogP0.99
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.99
H-Bond Donors ≤ 52
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-(cyclopentylmethyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70780803
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
[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
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46275255
2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide
CID 91841731
[(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
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 20953309
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 74244859
azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20918147
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20953310

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 70741738) is [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCCN([C@H]4COC[C@@H]4O)CC3)[nH]n2)cc1.
What is the InChIKey of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is ZVKRVAJKRGNTOO-OALUTQOASA-N. The full InChI is InChI=1S/C20H26N4O4/c1-27-15-5-3-14(4-6-15)16-11-17(22-21-16)20(26)24-8-2-7-23(9-10-24)18-12-28-13-19(18)25/h3-6,11,18-19,25H,2,7-10,12-13H2,1H3,(H,21,22)/t18-,19-/m0/s1.
What are the key properties of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 386.45 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 70741738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).