2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone

C21H19ClN4O2 — CID 153091281

IUPAC2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
SMILESCOc1ccc(Cl)c(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)c1
InChIInChI=1S/C21H19ClN4O2/c1-11-12(2)25-26-20(11)19(27)7-13-6-14-8-18(24-21(14)23-10-13)16-9-15(28-3)4-5-17(16)22/h4-6,8-10H,7H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyVPFGZXVXCDNYBA-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.66
Rot. Bonds5

About 2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone

2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone (PubChem CID 153091281) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
PubChem CID153091281
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
SMILESCOc1ccc(Cl)c(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)c1
InChIInChI=1S/C21H19ClN4O2/c1-11-12(2)25-26-20(11)19(27)7-13-6-14-8-18(24-21(14)23-10-13)16-9-15(28-3)4-5-17(16)22/h4-6,8-10H,7H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyVPFGZXVXCDNYBA-UHFFFAOYSA-N
XLogP4.66
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
The IUPAC name of 2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone (CID 153091281) is 2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone.
What is the SMILES notation for 2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
The canonical SMILES for 2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone is COc1ccc(Cl)c(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)c1.
What is the InChIKey of 2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
The InChIKey is VPFGZXVXCDNYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-11-12(2)25-26-20(11)19(27)7-13-6-14-8-18(24-21(14)23-10-13)16-9-15(28-3)4-5-17(16)22/h4-6,8-10H,7H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone has a molecular weight of 394.86 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone is sourced from PubChem (CID 153091281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).