5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C20H20F2N4O — CID 131660461

IUPAC5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFc1ccc(CN2Cc3ccnn3CC(OCc3ccncc3)C2)cc1F
InChIInChI=1S/C20H20F2N4O/c21-19-2-1-16(9-20(19)22)10-25-11-17-5-8-24-26(17)13-18(12-25)27-14-15-3-6-23-7-4-15/h1-9,18H,10-14H2
InChIKeyJGVYRZUQFTUDLU-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.16
Rot. Bonds5

About 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 131660461) has the molecular formula C20H20F2N4O and a molecular weight of 370.40 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID131660461
Molecular FormulaC20H20F2N4O
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFc1ccc(CN2Cc3ccnn3CC(OCc3ccncc3)C2)cc1F
InChIInChI=1S/C20H20F2N4O/c21-19-2-1-16(9-20(19)22)10-25-11-17-5-8-24-26(17)13-18(12-25)27-14-15-3-6-23-7-4-15/h1-9,18H,10-14H2
InChIKeyJGVYRZUQFTUDLU-UHFFFAOYSA-N
XLogP3.16
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[4-(2-pyridinylmethoxy)-1-piperidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56897873
5-(2-Methoxyethyl)-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739227
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739234
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739239
2-[3-(3-Fluorophenyl)pyrazin-2-yl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 118740130
2-[6-(3-Fluorophenyl)-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 118740141
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118747045
3-[({1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}oxy)methyl]pyridine
CID 56896204
3-{[(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine
CID 56900417
2-[({1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}oxy)methyl]pyridine
CID 56901556
4-[(1-Ethylpyrazol-4-yl)methyl]-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholine
CID 127250558
4-[(1,5-Dimethylpyrazol-4-yl)methyl]-2-[6-(2-fluorophenyl)pyrazin-2-yl]morpholine
CID 127251011

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 131660461) is 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is Fc1ccc(CN2Cc3ccnn3CC(OCc3ccncc3)C2)cc1F.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is JGVYRZUQFTUDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O/c21-19-2-1-16(9-20(19)22)10-25-11-17-5-8-24-26(17)13-18(12-25)27-14-15-3-6-23-7-4-15/h1-9,18H,10-14H2.
What are the key properties of 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 370.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 131660461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).