5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide

C20H19FN6O3 — CID 131696756

IUPAC5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
SMILESCC(=O)c1cc(C(=O)N2CCCn3ncc(C(=O)Nc4cccc(F)c4)c3C2)[nH]n1
InChIInChI=1S/C20H19FN6O3/c1-12(28)16-9-17(25-24-16)20(30)26-6-3-7-27-18(11-26)15(10-22-27)19(29)23-14-5-2-4-13(21)8-14/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,23,29)(H,24,25)
InChIKeyJRWNJXCIDMZZEO-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.25
Rot. Bonds4

About 5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide

5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide (PubChem CID 131696756) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide.

Molecular Properties

Compound Name5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
PubChem CID131696756
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
SMILESCC(=O)c1cc(C(=O)N2CCCn3ncc(C(=O)Nc4cccc(F)c4)c3C2)[nH]n1
InChIInChI=1S/C20H19FN6O3/c1-12(28)16-9-17(25-24-16)20(30)26-6-3-7-27-18(11-26)15(10-22-27)19(29)23-14-5-2-4-13(21)8-14/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,23,29)(H,24,25)
InChIKeyJRWNJXCIDMZZEO-UHFFFAOYSA-N
XLogP2.25
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131696738
N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131696839
N-phenyl-5-(1H-pyrazole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131686422
1-[5-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 56877097
N-[3-(3-fluoroanilino)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 75520895
1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 26396263
N-(3-fluorophenyl)-6-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109094901
N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131697416
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
5-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-N-(4-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131697421
6-[(3S)-1-acetylpiperidin-3-yl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 95825978
5-(6-chloropyridine-2-carbonyl)-N-cyclopentyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 155871066

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The IUPAC name of 5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide (CID 131696756) is 5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide.
What is the SMILES notation for 5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The canonical SMILES for 5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide is CC(=O)c1cc(C(=O)N2CCCn3ncc(C(=O)Nc4cccc(F)c4)c3C2)[nH]n1.
What is the InChIKey of 5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The InChIKey is JRWNJXCIDMZZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-12(28)16-9-17(25-24-16)20(30)26-6-3-7-27-18(11-26)15(10-22-27)19(29)23-14-5-2-4-13(21)8-14/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,23,29)(H,24,25).
What are the key properties of 5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide has a molecular weight of 410.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 131696756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).