(3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone

C19H18N4O3 — CID 170292925

IUPAC(3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
SMILESCOc1cc(O)cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)c1
InChIInChI=1S/C19H18N4O3/c1-22-18-13(10-20-22)11-23(17-6-4-3-5-16(17)21-18)19(25)12-7-14(24)9-15(8-12)26-2/h3-10,21,24H,11H2,1-2H3
InChIKeyMXRASODIEBSHJH-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.04
Rot. Bonds2

About (3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone

(3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone (PubChem CID 170292925) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
PubChem CID170292925
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
SMILESCOc1cc(O)cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)c1
InChIInChI=1S/C19H18N4O3/c1-22-18-13(10-20-22)11-23(17-6-4-3-5-16(17)21-18)19(25)12-7-14(24)9-15(8-12)26-2/h3-10,21,24H,11H2,1-2H3
InChIKeyMXRASODIEBSHJH-UHFFFAOYSA-N
XLogP3.04
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?
The IUPAC name of (3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone (CID 170292925) is (3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone.
What is the SMILES notation for (3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?
The canonical SMILES for (3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone is COc1cc(O)cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)c1.
What is the InChIKey of (3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?
The InChIKey is MXRASODIEBSHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-22-18-13(10-20-22)11-23(17-6-4-3-5-16(17)21-18)19(25)12-7-14(24)9-15(8-12)26-2/h3-10,21,24H,11H2,1-2H3.
What are the key properties of (3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone?
(3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone has a molecular weight of 350.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone is sourced from PubChem (CID 170292925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).