5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine

C26H31F2N5 — CID 178062268

IUPAC5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine
SMILESC=C(C)C1=C(/C=C(\C)N2CCCC(CC)C2)c2n[nH]c(C)c2NC(c2c(F)cccc2F)=N1
InChIInChI=1S/C26H31F2N5/c1-6-18-9-8-12-33(14-18)16(4)13-19-23(15(2)3)29-26(22-20(27)10-7-11-21(22)28)30-24-17(5)31-32-25(19)24/h7,10-11,13,18H,2,6,8-9,12,14H2,1,3-5H3,(H,29,30)(H,31,32)/b16-13+
InChIKeyLJOJDPOZTXIDGX-DTQAZKPQSA-N
MW451.57 g/mol
LogP6.18
Rot. Bonds5

About 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine

5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine (PubChem CID 178062268) has the molecular formula C26H31F2N5 and a molecular weight of 451.57 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine
PubChem CID178062268
Molecular FormulaC26H31F2N5
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine
SMILESC=C(C)C1=C(/C=C(\C)N2CCCC(CC)C2)c2n[nH]c(C)c2NC(c2c(F)cccc2F)=N1
InChIInChI=1S/C26H31F2N5/c1-6-18-9-8-12-33(14-18)16(4)13-19-23(15(2)3)29-26(22-20(27)10-7-11-21(22)28)30-24-17(5)31-32-25(19)24/h7,10-11,13,18H,2,6,8-9,12,14H2,1,3-5H3,(H,29,30)(H,31,32)/b16-13+
InChIKeyLJOJDPOZTXIDGX-DTQAZKPQSA-N
XLogP6.18
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine with MolForge

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Related Compounds

(2R)-4-[8-(2,6-difluorophenyl)-5,11-dimethyl-3,4,7,9-tetrazatricyclo[8.5.0.02,6]pentadeca-1(10),2,5,8,11,14-hexaen-14-yl]-2-(trifluoromethoxymethyl)morpholine
CID 171630277
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
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[2-(3-ethylpiperidin-1-yl)-6-fluorophenyl]methanol
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(3-ethylpiperidin-1-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 43430135
3-(3-ethylpiperidine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
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(3S)-1-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-ethylpiperidine
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2-[(3-ethylpiperidin-1-yl)methyl]-6-fluorophenol
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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine (CID 178062268) is 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine is C=C(C)C1=C(/C=C(\C)N2CCCC(CC)C2)c2n[nH]c(C)c2NC(c2c(F)cccc2F)=N1.
What is the InChIKey of 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine?
The InChIKey is LJOJDPOZTXIDGX-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H31F2N5/c1-6-18-9-8-12-33(14-18)16(4)13-19-23(15(2)3)29-26(22-20(27)10-7-11-21(22)28)30-24-17(5)31-32-25(19)24/h7,10-11,13,18H,2,6,8-9,12,14H2,1,3-5H3,(H,29,30)(H,31,32)/b16-13+.
What are the key properties of 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine?
5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine has a molecular weight of 451.57 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-8-[(E)-2-(3-ethylpiperidin-1-yl)prop-1-enyl]-3-methyl-7-prop-1-en-2-yl-2,4-dihydropyrazolo[4,3-d][1,3]diazepine is sourced from PubChem (CID 178062268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).