4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane

C21H26N6O — CID 136646973

IUPAC4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
SMILESCn1nc(-c2cn[nH]c2)c2cc(C3=CCC(N4CCCOCC4)CC3)cnc21
InChIInChI=1S/C21H26N6O/c1-26-21-19(20(25-26)17-13-23-24-14-17)11-16(12-22-21)15-3-5-18(6-4-15)27-7-2-9-28-10-8-27/h3,11-14,18H,2,4-10H2,1H3,(H,23,24)
InChIKeyMLECMTMRWIMLLA-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.02
Rot. Bonds3

About 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane

4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane (PubChem CID 136646973) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
PubChem CID136646973
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
SMILESCn1nc(-c2cn[nH]c2)c2cc(C3=CCC(N4CCCOCC4)CC3)cnc21
InChIInChI=1S/C21H26N6O/c1-26-21-19(20(25-26)17-13-23-24-14-17)11-16(12-22-21)15-3-5-18(6-4-15)27-7-2-9-28-10-8-27/h3,11-14,18H,2,4-10H2,1H3,(H,23,24)
InChIKeyMLECMTMRWIMLLA-UHFFFAOYSA-N
XLogP3.02
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane with MolForge

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Related Compounds

4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
CID 143731673
4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
CID 69050553
5-(cyclohexen-1-yl)-1-ethyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridine
CID 136636136
6-(4-morpholin-4-ylcyclohexen-1-yl)pyridin-3-amine
CID 86692452
4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
CID 87673355
8-ethoxy-N-(oxan-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 172627612
(3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene
CID 57485687
1-(4-methylcyclohex-3-en-1-yl)pyrrolidine
CID 130471845
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
CID 146854715
[(4S)-4-morpholin-4-ylcyclohexen-1-yl]boronic acid
CID 99906007
5-[4-(1,4-oxazepan-4-yl)cyclohexyl]-3-(1H-pyrazole-4-carboximidoyl)pyridin-2-amine
CID 143937525
1-[1-(4-tert-butylphenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
CID 161422134

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
The IUPAC name of 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane (CID 136646973) is 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
The canonical SMILES for 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane is Cn1nc(-c2cn[nH]c2)c2cc(C3=CCC(N4CCCOCC4)CC3)cnc21.
What is the InChIKey of 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
The InChIKey is MLECMTMRWIMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-26-21-19(20(25-26)17-13-23-24-14-17)11-16(12-22-21)15-3-5-18(6-4-15)27-7-2-9-28-10-8-27/h3,11-14,18H,2,4-10H2,1H3,(H,23,24).
What are the key properties of 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane has a molecular weight of 378.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane is sourced from PubChem (CID 136646973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).