8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide

C24H21N5O2 — CID 136928118

IUPAC8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCc1cc(N)ccc1-2
InChIInChI=1S/C24H21N5O2/c25-17-8-11-20-16(14-17)12-13-27-24-21(23(26)30)22(28-29(20)24)15-6-9-19(10-7-15)31-18-4-2-1-3-5-18/h1-11,14,27H,12-13,25H2,(H2,26,30)
InChIKeyCBLHGBAZPIZWKP-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.98
Rot. Bonds4

About 8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide

8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide (PubChem CID 136928118) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide
PubChem CID136928118
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCc1cc(N)ccc1-2
InChIInChI=1S/C24H21N5O2/c25-17-8-11-20-16(14-17)12-13-27-24-21(23(26)30)22(28-29(20)24)15-6-9-19(10-7-15)31-18-4-2-1-3-5-18/h1-11,14,27H,12-13,25H2,(H2,26,30)
InChIKeyCBLHGBAZPIZWKP-UHFFFAOYSA-N
XLogP3.98
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide?
The IUPAC name of 8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide (CID 136928118) is 8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide?
The canonical SMILES for 8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCc1cc(N)ccc1-2.
What is the InChIKey of 8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide?
The InChIKey is CBLHGBAZPIZWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-17-8-11-20-16(14-17)12-13-27-24-21(23(26)30)22(28-29(20)24)15-6-9-19(10-7-15)31-18-4-2-1-3-5-18/h1-11,14,27H,12-13,25H2,(H2,26,30).
What are the key properties of 8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide?
8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-(4-phenoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide is sourced from PubChem (CID 136928118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).