[2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone

C20H29N5O2 — CID 90649281

IUPAC[2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)CC(O)c1cc2n(n1)CCCN(C(=O)c1cccc(N(C)C)c1)C2
InChIInChI=1S/C20H29N5O2/c1-22(2)14-19(26)18-12-17-13-24(9-6-10-25(17)21-18)20(27)15-7-5-8-16(11-15)23(3)4/h5,7-8,11-12,19,26H,6,9-10,13-14H2,1-4H3
InChIKeyCHVLXOKZAOADKT-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.59
Rot. Bonds5

About [2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone

[2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 90649281) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is [2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID90649281
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name[2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)CC(O)c1cc2n(n1)CCCN(C(=O)c1cccc(N(C)C)c1)C2
InChIInChI=1S/C20H29N5O2/c1-22(2)14-19(26)18-12-17-13-24(9-6-10-25(17)21-18)20(27)15-7-5-8-16(11-15)23(3)4/h5,7-8,11-12,19,26H,6,9-10,13-14H2,1-4H3
InChIKeyCHVLXOKZAOADKT-UHFFFAOYSA-N
XLogP1.59
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone (CID 90649281) is [2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)CC(O)c1cc2n(n1)CCCN(C(=O)c1cccc(N(C)C)c1)C2.
What is the InChIKey of [2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is CHVLXOKZAOADKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-22(2)14-19(26)18-12-17-13-24(9-6-10-25(17)21-18)20(27)15-7-5-8-16(11-15)23(3)4/h5,7-8,11-12,19,26H,6,9-10,13-14H2,1-4H3.
What are the key properties of [2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone?
[2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 371.49 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 90649281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).