5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C18H22N4O2 — CID 135721254

IUPAC5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCCn1nc(C(C)C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2
InChIInChI=1S/C18H22N4O2/c1-4-9-22-17-16(15(21-22)11(2)3)20-14(10-19-18(17)24)12-5-7-13(23)8-6-12/h5-8,11,23H,4,9-10H2,1-3H3,(H,19,24)
InChIKeyHYLDHXVOHZISTR-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.99
Rot. Bonds4

About 5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 135721254) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID135721254
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCCn1nc(C(C)C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2
InChIInChI=1S/C18H22N4O2/c1-4-9-22-17-16(15(21-22)11(2)3)20-14(10-19-18(17)24)12-5-7-13(23)8-6-12/h5-8,11,23H,4,9-10H2,1-3H3,(H,19,24)
InChIKeyHYLDHXVOHZISTR-UHFFFAOYSA-N
XLogP2.99
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

PharmaGSID_47263
CID 135418174
1,6-Dihydro-5-(2-hydroxyphenyl)-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135546517
[5-[2-(4-Hydroxyphenyl)ethylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 146641795
N-benzyl-5-[(3-hydroxyphenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 45160320
5-(3,4-Dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624532
5-(3,4-Dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624639
1-(3-Hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624640
3-Tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624753
4-(1-Ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid
CID 73353458
5-(4-hydroxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135425148
4-{[(E)-(2-hydroxyphenyl)methylidene]amino}-1-methyl-N-phenyl-1H-pyrazole-5-carboxamide
CID 657770
4-{[(E)-(2-hydroxyphenyl)methylidene]amino}-1-methyl-1H-pyrazole-5-carboxamide
CID 915276

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 135721254) is 5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is CCCn1nc(C(C)C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2.
What is the InChIKey of 5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is HYLDHXVOHZISTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-9-22-17-16(15(21-22)11(2)3)20-14(10-19-18(17)24)12-5-7-13(23)8-6-12/h5-8,11,23H,4,9-10H2,1-3H3,(H,19,24).
What are the key properties of 5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 326.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-3-propan-2-yl-1-propyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 135721254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).