1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone

C21H26N4O4 — CID 171350499

IUPAC1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCCN(C(C)=O)CC3)c3c2CCOC3)cc1
InChIInChI=1S/C21H26N4O4/c1-15(26)23-9-3-10-24(12-11-23)21(27)20-18-14-29-13-8-19(18)25(22-20)16-4-6-17(28-2)7-5-16/h4-7H,3,8-14H2,1-2H3
InChIKeyRUGURHXGWVXNBP-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.65
Rot. Bonds3

About 1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 171350499) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID171350499
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCCN(C(C)=O)CC3)c3c2CCOC3)cc1
InChIInChI=1S/C21H26N4O4/c1-15(26)23-9-3-10-24(12-11-23)21(27)20-18-14-29-13-8-19(18)25(22-20)16-4-6-17(28-2)7-5-16/h4-7H,3,8-14H2,1-2H3
InChIKeyRUGURHXGWVXNBP-UHFFFAOYSA-N
XLogP1.65
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone
CID 176764034
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 55919334
[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 55486864
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389062
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604
1-[1-(4-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]ethanone
CID 95857400
1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
CID 125127758
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78893088
[4-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119559896
(3,4-dimethoxyphenyl)-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 33010133
1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone
CID 59351123
[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 119545856

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 171350499) is 1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone is COc1ccc(-n2nc(C(=O)N3CCCN(C(C)=O)CC3)c3c2CCOC3)cc1.
What is the InChIKey of 1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is RUGURHXGWVXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-15(26)23-9-3-10-24(12-11-23)21(27)20-18-14-29-13-8-19(18)25(22-20)16-4-6-17(28-2)7-5-16/h4-7H,3,8-14H2,1-2H3.
What are the key properties of 1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 398.46 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 171350499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).