1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one

C19H25N3O2 — CID 53186268

IUPAC1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one
SMILESCOc1cccc(-c2cc3n(n2)CCCN(C(=O)CC(C)C)C3)c1
InChIInChI=1S/C19H25N3O2/c1-14(2)10-19(23)21-8-5-9-22-16(13-21)12-18(20-22)15-6-4-7-17(11-15)24-3/h4,6-7,11-12,14H,5,8-10,13H2,1-3H3
InChIKeySRUYFJOINLEVRY-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.34
Rot. Bonds4

About 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one

1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one (PubChem CID 53186268) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one
PubChem CID53186268
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one
SMILESCOc1cccc(-c2cc3n(n2)CCCN(C(=O)CC(C)C)C3)c1
InChIInChI=1S/C19H25N3O2/c1-14(2)10-19(23)21-8-5-9-22-16(13-21)12-18(20-22)15-6-4-7-17(11-15)24-3/h4,6-7,11-12,14H,5,8-10,13H2,1-3H3
InChIKeySRUYFJOINLEVRY-UHFFFAOYSA-N
XLogP3.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one (CID 53186268) is 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one is COc1cccc(-c2cc3n(n2)CCCN(C(=O)CC(C)C)C3)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one?
The InChIKey is SRUYFJOINLEVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-14(2)10-19(23)21-8-5-9-22-16(13-21)12-18(20-22)15-6-4-7-17(11-15)24-3/h4,6-7,11-12,14H,5,8-10,13H2,1-3H3.
What are the key properties of 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one?
1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one has a molecular weight of 327.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 53186268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).