6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

C14H17N5O3 — CID 91834946

IUPAC6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESO=C(c1n[nH]c2c1COCC2)N1CCc2[nH][nH]c(=O)c2CC1
InChIInChI=1S/C14H17N5O3/c20-13-8-1-4-19(5-2-10(8)16-18-13)14(21)12-9-7-22-6-3-11(9)15-17-12/h1-7H2,(H,15,17)(H2,16,18,20)
InChIKeyDFIMVJNDMYENFP-UHFFFAOYSA-N
MW303.32 g/mol
LogP-0.26
Rot. Bonds1

About 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (PubChem CID 91834946) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.

Molecular Properties

Compound Name6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
PubChem CID91834946
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESO=C(c1n[nH]c2c1COCC2)N1CCc2[nH][nH]c(=O)c2CC1
InChIInChI=1S/C14H17N5O3/c20-13-8-1-4-19(5-2-10(8)16-18-13)14(21)12-9-7-22-6-3-11(9)15-17-12/h1-7H2,(H,15,17)(H2,16,18,20)
InChIKeyDFIMVJNDMYENFP-UHFFFAOYSA-N
XLogP-0.26
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one with MolForge

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Related Compounds

(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 154569768
1-(2-methylpropyl)-8-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165419858
(2,6-dimethylpiperidin-1-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 84577583
1-[3-(morpholine-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 97461866
spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 135088266
1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 137456363
spiro[indene-1,4'-piperidine]-1'-yl(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 119072765
[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 170509582
cyclobutyl-[3-(morpholine-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 42873495
[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 170509843
(3S,8aR)-3-methyl-2-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337400
azepan-1-yl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate
CID 90769172

Frequently Asked Questions

What is the IUPAC name of 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The IUPAC name of 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (CID 91834946) is 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.
What is the SMILES notation for 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The canonical SMILES for 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is O=C(c1n[nH]c2c1COCC2)N1CCc2[nH][nH]c(=O)c2CC1.
What is the InChIKey of 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The InChIKey is DFIMVJNDMYENFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c20-13-8-1-4-19(5-2-10(8)16-18-13)14(21)12-9-7-22-6-3-11(9)15-17-12/h1-7H2,(H,15,17)(H2,16,18,20).
What are the key properties of 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one has a molecular weight of 303.32 g/mol, XLogP of -0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is sourced from PubChem (CID 91834946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).