[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C25H27N5O2 — CID 125013181

IUPAC[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@@H](Cc4nccn5cccc45)C3)c2)n1
InChIInChI=1S/C25H27N5O2/c1-18-13-19(2)30(27-18)22-6-3-5-21(15-22)25(31)29-11-12-32-17-20(16-29)14-23-24-7-4-9-28(24)10-8-26-23/h3-10,13,15,20H,11-12,14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyWDKGHCVDXTUVGA-FQEVSTJZSA-N
MW429.52 g/mol
LogP3.47
Rot. Bonds4

About [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 125013181) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID125013181
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@@H](Cc4nccn5cccc45)C3)c2)n1
InChIInChI=1S/C25H27N5O2/c1-18-13-19(2)30(27-18)22-6-3-5-21(15-22)25(31)29-11-12-32-17-20(16-29)14-23-24-7-4-9-28(24)10-8-26-23/h3-10,13,15,20H,11-12,14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyWDKGHCVDXTUVGA-FQEVSTJZSA-N
XLogP3.47
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

pyridazin-4-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124983858
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149173
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 124961912
1H-imidazol-5-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969469
2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124968328
[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125006077
[2-(4-methoxyanilino)-3-pyridinyl]-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150967
[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969217
1-[4-methyl-4-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 110151913
N-[2-methyl-1-oxo-1-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]-2-phenoxyacetamide
CID 110151433
1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 124960343
[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 124950222

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 125013181) is [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@@H](Cc4nccn5cccc45)C3)c2)n1.
What is the InChIKey of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is WDKGHCVDXTUVGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-18-13-19(2)30(27-18)22-6-3-5-21(15-22)25(31)29-11-12-32-17-20(16-29)14-23-24-7-4-9-28(24)10-8-26-23/h3-10,13,15,20H,11-12,14,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 429.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 125013181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).