propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C21H27N5O4S — CID 158486001

IUPACpropan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCC1(n2cc(-c3c(C(=O)OC(C)C)cnc4[nH]ccc34)cn2)CN(S(=O)(=O)CC)C1
InChIInChI=1S/C21H27N5O4S/c1-5-21(12-25(13-21)31(28,29)6-2)26-11-15(9-24-26)18-16-7-8-22-19(16)23-10-17(18)20(27)30-14(3)4/h7-11,14H,5-6,12-13H2,1-4H3,(H,22,23)
InChIKeyRGZAAHCQNCQIBM-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.76
Rot. Bonds7

About propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 158486001) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID158486001
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Namepropan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCC1(n2cc(-c3c(C(=O)OC(C)C)cnc4[nH]ccc34)cn2)CN(S(=O)(=O)CC)C1
InChIInChI=1S/C21H27N5O4S/c1-5-21(12-25(13-21)31(28,29)6-2)26-11-15(9-24-26)18-16-7-8-22-19(16)23-10-17(18)20(27)30-14(3)4/h7-11,14H,5-6,12-13H2,1-4H3,(H,22,23)
InChIKeyRGZAAHCQNCQIBM-UHFFFAOYSA-N
XLogP2.76
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 161425783
propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138597572
cyclopropylmethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-[3-ethyl-1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159053697
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228
2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 140923815
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
CID 142767872
2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 167126037
2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile
CID 154631839
4-[1-(3-ethylazetidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 130252560
5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one
CID 148591592

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 158486001) is propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCC1(n2cc(-c3c(C(=O)OC(C)C)cnc4[nH]ccc34)cn2)CN(S(=O)(=O)CC)C1.
What is the InChIKey of propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is RGZAAHCQNCQIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-5-21(12-25(13-21)31(28,29)6-2)26-11-15(9-24-26)18-16-7-8-22-19(16)23-10-17(18)20(27)30-14(3)4/h7-11,14H,5-6,12-13H2,1-4H3,(H,22,23).
What are the key properties of propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 445.55 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 158486001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).