5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine

C22H18ClF3N4O — CID 135400847

IUPAC5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine
SMILESC=CCn1nc(C)c2c1Nc1cc(C(F)(F)F)c(OC)cc1C(c1ccccc1Cl)=N2
InChIInChI=1S/C22H18ClF3N4O/c1-4-9-30-21-19(12(2)29-30)28-20(13-7-5-6-8-16(13)23)14-10-18(31-3)15(22(24,25)26)11-17(14)27-21/h4-8,10-11,27H,1,9H2,2-3H3
InChIKeyGOMXNPIVEPHWBO-UHFFFAOYSA-N
MW446.86 g/mol
LogP6.28
Rot. Bonds4

About 5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine

5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine (PubChem CID 135400847) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine
PubChem CID135400847
Molecular FormulaC22H18ClF3N4O
Molecular Weight446.86 g/mol
Exact Mass446.11
IUPAC Name5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine
SMILESC=CCn1nc(C)c2c1Nc1cc(C(F)(F)F)c(OC)cc1C(c1ccccc1Cl)=N2
InChIInChI=1S/C22H18ClF3N4O/c1-4-9-30-21-19(12(2)29-30)28-20(13-7-5-6-8-16(13)23)14-10-18(31-3)15(22(24,25)26)11-17(14)27-21/h4-8,10-11,27H,1,9H2,2-3H3
InChIKeyGOMXNPIVEPHWBO-UHFFFAOYSA-N
XLogP6.28
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine (CID 135400847) is 5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine is C=CCn1nc(C)c2c1Nc1cc(C(F)(F)F)c(OC)cc1C(c1ccccc1Cl)=N2.
What is the InChIKey of 5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine?
The InChIKey is GOMXNPIVEPHWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c1-4-9-30-21-19(12(2)29-30)28-20(13-7-5-6-8-16(13)23)14-10-18(31-3)15(22(24,25)26)11-17(14)27-21/h4-8,10-11,27H,1,9H2,2-3H3.
What are the key properties of 5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine?
5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine has a molecular weight of 446.86 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-methoxy-3-methyl-1-prop-2-enyl-8-(trifluoromethyl)-10H-pyrazolo[5,4-b][1,4]benzodiazepine is sourced from PubChem (CID 135400847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).