(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone

C21H20FN3O2 — CID 86706495

IUPAC(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCn2nc(OCc3ccccc3)cc2C1
InChIInChI=1S/C21H20FN3O2/c22-18-9-7-17(8-10-18)21(26)24-11-4-12-25-19(14-24)13-20(23-25)27-15-16-5-2-1-3-6-16/h1-3,5-10,13H,4,11-12,14-15H2
InChIKeyBNTQGPHAKLADEU-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.65
Rot. Bonds4

About (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone

(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone (PubChem CID 86706495) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
PubChem CID86706495
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCn2nc(OCc3ccccc3)cc2C1
InChIInChI=1S/C21H20FN3O2/c22-18-9-7-17(8-10-18)21(26)24-11-4-12-25-19(14-24)13-20(23-25)27-15-16-5-2-1-3-6-16/h1-3,5-10,13H,4,11-12,14-15H2
InChIKeyBNTQGPHAKLADEU-UHFFFAOYSA-N
XLogP3.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone with MolForge

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Related Compounds

(3-fluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 72703213
ethane;(4-fluorophenyl)-[2-[(4-methylphenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 144757830
ethane;(4-fluorophenyl)-[2-[(3-methylphenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 144757824
(3-fluoro-4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 118065760
ethane;(6-methyl-3-pyridinyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 144757774
[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4-methylphenyl)methanone
CID 118065767
1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone
CID 159610667
1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
CID 123629266
[2-[(2-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4-methylphenyl)methanone
CID 118065770
(2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane
CID 144757796
(3-fluoro-3-methylcyclobutyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 118065782
(2-methylpyrimidin-4-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 72703430

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone (CID 86706495) is (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone is O=C(c1ccc(F)cc1)N1CCCn2nc(OCc3ccccc3)cc2C1.
What is the InChIKey of (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The InChIKey is BNTQGPHAKLADEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c22-18-9-7-17(8-10-18)21(26)24-11-4-12-25-19(14-24)13-20(23-25)27-15-16-5-2-1-3-6-16/h1-3,5-10,13H,4,11-12,14-15H2.
What are the key properties of (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone has a molecular weight of 365.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone is sourced from PubChem (CID 86706495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).