[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C20H23N5O3 — CID 97153764

IUPAC[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCOc1ccccc1-n1cc(C(=O)N2CCCO[C@H](Cn3cccn3)C2)cn1
InChIInChI=1S/C20H23N5O3/c1-27-19-7-3-2-6-18(19)25-13-16(12-22-25)20(26)23-9-5-11-28-17(14-23)15-24-10-4-8-21-24/h2-4,6-8,10,12-13,17H,5,9,11,14-15H2,1H3/t17-/m0/s1
InChIKeyBTIJTVSQAOKFJK-KRWDZBQOSA-N
MW381.44 g/mol
LogP2.01
Rot. Bonds5

About [1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 97153764) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID97153764
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCOc1ccccc1-n1cc(C(=O)N2CCCO[C@H](Cn3cccn3)C2)cn1
InChIInChI=1S/C20H23N5O3/c1-27-19-7-3-2-6-18(19)25-13-16(12-22-25)20(26)23-9-5-11-28-17(14-23)15-24-10-4-8-21-24/h2-4,6-8,10,12-13,17H,5,9,11,14-15H2,1H3/t17-/m0/s1
InChIKeyBTIJTVSQAOKFJK-KRWDZBQOSA-N
XLogP2.01
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
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[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 97134508
[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 96575104
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440
[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 95885542
[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97134757
[1-(2-methoxyphenyl)pyrazol-4-yl]-[4-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 70786049
[1-(2-methoxyphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 131948490
(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126442055
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126446370
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
CID 77098456
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 97153764) is [1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is COc1ccccc1-n1cc(C(=O)N2CCCO[C@H](Cn3cccn3)C2)cn1.
What is the InChIKey of [1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is BTIJTVSQAOKFJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-27-19-7-3-2-6-18(19)25-13-16(12-22-25)20(26)23-9-5-11-28-17(14-23)15-24-10-4-8-21-24/h2-4,6-8,10,12-13,17H,5,9,11,14-15H2,1H3/t17-/m0/s1.
What are the key properties of [1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 381.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 97153764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).