1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea

C19H26N6O3S — CID 66860805

IUPAC1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea
SMILESCCCCS(=O)(=O)NC(=O)NCCc1c(C)nn(C)c1-n1ccc2cccnc21
InChIInChI=1S/C19H26N6O3S/c1-4-5-13-29(27,28)23-19(26)21-11-8-16-14(2)22-24(3)18(16)25-12-9-15-7-6-10-20-17(15)25/h6-7,9-10,12H,4-5,8,11,13H2,1-3H3,(H2,21,23,26)
InChIKeyZTTVEGSKESEWSI-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.04
Rot. Bonds8

About 1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea

1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea (PubChem CID 66860805) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea
PubChem CID66860805
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea
SMILESCCCCS(=O)(=O)NC(=O)NCCc1c(C)nn(C)c1-n1ccc2cccnc21
InChIInChI=1S/C19H26N6O3S/c1-4-5-13-29(27,28)23-19(26)21-11-8-16-14(2)22-24(3)18(16)25-12-9-15-7-6-10-20-17(15)25/h6-7,9-10,12H,4-5,8,11,13H2,1-3H3,(H2,21,23,26)
InChIKeyZTTVEGSKESEWSI-UHFFFAOYSA-N
XLogP2.04
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea (CID 66860805) is 1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea is CCCCS(=O)(=O)NC(=O)NCCc1c(C)nn(C)c1-n1ccc2cccnc21.
What is the InChIKey of 1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea?
The InChIKey is ZTTVEGSKESEWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-4-5-13-29(27,28)23-19(26)21-11-8-16-14(2)22-24(3)18(16)25-12-9-15-7-6-10-20-17(15)25/h6-7,9-10,12H,4-5,8,11,13H2,1-3H3,(H2,21,23,26).
What are the key properties of 1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea?
1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea has a molecular weight of 418.52 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 66860805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).