2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol

C18H15F2N5O — CID 170547206

IUPAC2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol
SMILESOCCNc1cc(F)c(C2=Nc3ccccc3-c3[nH]ncc3N2)c(F)c1
InChIInChI=1S/C18H15F2N5O/c19-12-7-10(21-5-6-26)8-13(20)16(12)18-23-14-4-2-1-3-11(14)17-15(24-18)9-22-25-17/h1-4,7-9,21,26H,5-6H2,(H,22,25)(H,23,24)
InChIKeyBTWXBDNPVBFJIL-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.26
Rot. Bonds4

About 2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol

2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol (PubChem CID 170547206) has the molecular formula C18H15F2N5O and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol.

Molecular Properties

Compound Name2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol
PubChem CID170547206
Molecular FormulaC18H15F2N5O
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol
SMILESOCCNc1cc(F)c(C2=Nc3ccccc3-c3[nH]ncc3N2)c(F)c1
InChIInChI=1S/C18H15F2N5O/c19-12-7-10(21-5-6-26)8-13(20)16(12)18-23-14-4-2-1-3-11(14)17-15(24-18)9-22-25-17/h1-4,7-9,21,26H,5-6H2,(H,22,25)(H,23,24)
InChIKeyBTWXBDNPVBFJIL-UHFFFAOYSA-N
XLogP3.26
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol?
The IUPAC name of 2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol (CID 170547206) is 2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol.
What is the SMILES notation for 2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol?
The canonical SMILES for 2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol is OCCNc1cc(F)c(C2=Nc3ccccc3-c3[nH]ncc3N2)c(F)c1.
What is the InChIKey of 2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol?
The InChIKey is BTWXBDNPVBFJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O/c19-12-7-10(21-5-6-26)8-13(20)16(12)18-23-14-4-2-1-3-11(14)17-15(24-18)9-22-25-17/h1-4,7-9,21,26H,5-6H2,(H,22,25)(H,23,24).
What are the key properties of 2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol?
2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol has a molecular weight of 355.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-5-yl)-3,5-difluoroanilino]ethanol is sourced from PubChem (CID 170547206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).