3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one

C21H28N4O2 — CID 72852869

IUPAC3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCc1cc2n(n1)CCCN(Cc1cccc(O)c1)C2)N1CCCC1
InChIInChI=1S/C21H28N4O2/c26-20-6-3-5-17(13-20)15-23-9-4-12-25-19(16-23)14-18(22-25)7-8-21(27)24-10-1-2-11-24/h3,5-6,13-14,26H,1-2,4,7-12,15-16H2
InChIKeyYEJPLAWIMPVCFU-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.55
Rot. Bonds5

About 3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 72852869) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID72852869
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCc1cc2n(n1)CCCN(Cc1cccc(O)c1)C2)N1CCCC1
InChIInChI=1S/C21H28N4O2/c26-20-6-3-5-17(13-20)15-23-9-4-12-25-19(16-23)14-18(22-25)7-8-21(27)24-10-1-2-11-24/h3,5-6,13-14,26H,1-2,4,7-12,15-16H2
InChIKeyYEJPLAWIMPVCFU-UHFFFAOYSA-N
XLogP2.55
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(3-hydroxyphenyl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
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CID 53015178
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CID 56907107
2-(3-fluoro-4-hydroxyphenyl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
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[3-(3,5-Dimethylpyrazol-1-yl)azetidin-1-yl]-(4-fluoro-3-hydroxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 72852869) is 3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCc1cc2n(n1)CCCN(Cc1cccc(O)c1)C2)N1CCCC1.
What is the InChIKey of 3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is YEJPLAWIMPVCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c26-20-6-3-5-17(13-20)15-23-9-4-12-25-19(16-23)14-18(22-25)7-8-21(27)24-10-1-2-11-24/h3,5-6,13-14,26H,1-2,4,7-12,15-16H2.
What are the key properties of 3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 368.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-hydroxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 72852869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).