2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide

C20H27FN4O2 — CID 70738420

IUPAC2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
SMILESCC(C)CN1CCCn2nc(CNC(=O)Cc3ccc(O)c(F)c3)cc2C1
InChIInChI=1S/C20H27FN4O2/c1-14(2)12-24-6-3-7-25-17(13-24)10-16(23-25)11-22-20(27)9-15-4-5-19(26)18(21)8-15/h4-5,8,10,14,26H,3,6-7,9,11-13H2,1-2H3,(H,22,27)
InChIKeyHQNICDCQGKHTAL-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.45
Rot. Bonds6

About 2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide

2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide (PubChem CID 70738420) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
PubChem CID70738420
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
SMILESCC(C)CN1CCCn2nc(CNC(=O)Cc3ccc(O)c(F)c3)cc2C1
InChIInChI=1S/C20H27FN4O2/c1-14(2)12-24-6-3-7-25-17(13-24)10-16(23-25)11-22-20(27)9-15-4-5-19(26)18(21)8-15/h4-5,8,10,14,26H,3,6-7,9,11-13H2,1-2H3,(H,22,27)
InChIKeyHQNICDCQGKHTAL-UHFFFAOYSA-N
XLogP2.45
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-hydroxyphenyl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
CID 70772509
N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-2-methylbenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50984025
4-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-1-methyl-2-oxoethyl]phenol
CID 72902667
2-fluoro-5-{[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}phenol
CID 50949603
2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]acetamide
CID 56863849
N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 72844797
3-{[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}phenol
CID 72852869
N-[(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)acetamide
CID 99972000
(8E)-8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 25069882
(8E)-8-[(3-fluorophenyl)methylidene]-N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 66614788
2-[(2,5-Dimethylpyrazol-3-yl)methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
CID 69409048
8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 91135680

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide?
The IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide (CID 70738420) is 2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide?
The canonical SMILES for 2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide is CC(C)CN1CCCn2nc(CNC(=O)Cc3ccc(O)c(F)c3)cc2C1.
What is the InChIKey of 2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide?
The InChIKey is HQNICDCQGKHTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-14(2)12-24-6-3-7-25-17(13-24)10-16(23-25)11-22-20(27)9-15-4-5-19(26)18(21)8-15/h4-5,8,10,14,26H,3,6-7,9,11-13H2,1-2H3,(H,22,27).
What are the key properties of 2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide?
2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide has a molecular weight of 374.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hydroxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide is sourced from PubChem (CID 70738420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).