N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline

C18H17N5S — CID 67587881

IUPACN,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline
SMILESCN(C)c1cccc(Sc2cnc3[nH]cc(-c4cn[nH]c4)c3c2)c1
InChIInChI=1S/C18H17N5S/c1-23(2)13-4-3-5-14(6-13)24-15-7-16-17(12-8-21-22-9-12)11-20-18(16)19-10-15/h3-11H,1-2H3,(H,19,20)(H,21,22)
InChIKeyPAOMPUYSMJFTQH-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.17
Rot. Bonds4

About N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline

N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline (PubChem CID 67587881) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline
PubChem CID67587881
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC NameN,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline
SMILESCN(C)c1cccc(Sc2cnc3[nH]cc(-c4cn[nH]c4)c3c2)c1
InChIInChI=1S/C18H17N5S/c1-23(2)13-4-3-5-14(6-13)24-15-7-16-17(12-8-21-22-9-12)11-20-18(16)19-10-15/h3-11H,1-2H3,(H,19,20)(H,21,22)
InChIKeyPAOMPUYSMJFTQH-UHFFFAOYSA-N
XLogP4.17
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline?
The IUPAC name of N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline (CID 67587881) is N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline.
What is the SMILES notation for N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline?
The canonical SMILES for N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline is CN(C)c1cccc(Sc2cnc3[nH]cc(-c4cn[nH]c4)c3c2)c1.
What is the InChIKey of N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline?
The InChIKey is PAOMPUYSMJFTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-23(2)13-4-3-5-14(6-13)24-15-7-16-17(12-8-21-22-9-12)11-20-18(16)19-10-15/h3-11H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline?
N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline has a molecular weight of 335.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline is sourced from PubChem (CID 67587881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).