8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C22H25N5O3 — CID 135971421

IUPAC8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(O)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C22H25N5O3/c1-26(2)11-12-30-17-7-8-18-15(13-17)9-10-27-22(24-18)19(21(23)29)20(25-27)14-3-5-16(28)6-4-14/h3-8,13,24,28H,9-12H2,1-2H3,(H2,23,29)
InChIKeyCTXNENCIDQVSFG-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.59
Rot. Bonds6

About 8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 135971421) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID135971421
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(O)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C22H25N5O3/c1-26(2)11-12-30-17-7-8-18-15(13-17)9-10-27-22(24-18)19(21(23)29)20(25-27)14-3-5-16(28)6-4-14/h3-8,13,24,28H,9-12H2,1-2H3,(H2,23,29)
InChIKeyCTXNENCIDQVSFG-UHFFFAOYSA-N
XLogP2.59
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

8-[2-(dimethylamino)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135891431
2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971387
9-(2-aminoethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971391
9-[3-(dimethylamino)propoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971394
2-[[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-9-yl]oxy]acetic acid
CID 135971404
9-(2-morpholin-4-ylethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971407
9-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971410
8-(2-aminoethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971411
8-[3-(dimethylamino)propoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971412
8-(2-hydroxyethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971414
8-(2-morpholin-4-ylethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971419
2-(4-anilinophenyl)-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971423

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 135971421) is 8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(O)cc3)c(C(N)=O)c1N2.
What is the InChIKey of 8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is CTXNENCIDQVSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-26(2)11-12-30-17-7-8-18-15(13-17)9-10-27-22(24-18)19(21(23)29)20(25-27)14-3-5-16(28)6-4-14/h3-8,13,24,28H,9-12H2,1-2H3,(H2,23,29).
What are the key properties of 8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethoxy]-2-(4-hydroxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 135971421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).