3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

C21H23ClN4O2 — CID 91904122

IUPAC3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESCc1ccc(-c2cc3n(n2)CCCN(C(=O)CCc2cc(Cl)no2)C3)cc1C
InChIInChI=1S/C21H23ClN4O2/c1-14-4-5-16(10-15(14)2)19-11-17-13-25(8-3-9-26(17)23-19)21(27)7-6-18-12-20(22)24-28-18/h4-5,10-12H,3,6-9,13H2,1-2H3
InChIKeyOCMXLBYJDFJCNI-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.17
Rot. Bonds4

About 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (PubChem CID 91904122) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
PubChem CID91904122
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESCc1ccc(-c2cc3n(n2)CCCN(C(=O)CCc2cc(Cl)no2)C3)cc1C
InChIInChI=1S/C21H23ClN4O2/c1-14-4-5-16(10-15(14)2)19-11-17-13-25(8-3-9-26(17)23-19)21(27)7-6-18-12-20(22)24-28-18/h4-5,10-12H,3,6-9,13H2,1-2H3
InChIKeyOCMXLBYJDFJCNI-UHFFFAOYSA-N
XLogP4.17
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (CID 91904122) is 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is Cc1ccc(-c2cc3n(n2)CCCN(C(=O)CCc2cc(Cl)no2)C3)cc1C.
What is the InChIKey of 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The InChIKey is OCMXLBYJDFJCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-4-5-16(10-15(14)2)19-11-17-13-25(8-3-9-26(17)23-19)21(27)7-6-18-12-20(22)24-28-18/h4-5,10-12H,3,6-9,13H2,1-2H3.
What are the key properties of 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one has a molecular weight of 398.89 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is sourced from PubChem (CID 91904122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).