3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one

C20H16Cl2N6O — CID 44589317

IUPAC3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one
SMILESCc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(Cl)cc1Cl)CC2
InChIInChI=1S/C20H16Cl2N6O/c1-12-10-17(28-8-5-18(25-28)27-9-6-23-20(27)29)14-4-7-26(19(14)24-12)16-3-2-13(21)11-15(16)22/h2-3,5-6,8-11H,4,7H2,1H3,(H,23,29)
InChIKeyMTYWIVRPYVRRLR-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.06
Rot. Bonds3

About 3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one

3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one (PubChem CID 44589317) has the molecular formula C20H16Cl2N6O and a molecular weight of 427.30 g/mol. Its IUPAC name is 3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one
PubChem CID44589317
Molecular FormulaC20H16Cl2N6O
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Name3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one
SMILESCc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(Cl)cc1Cl)CC2
InChIInChI=1S/C20H16Cl2N6O/c1-12-10-17(28-8-5-18(25-28)27-9-6-23-20(27)29)14-4-7-26(19(14)24-12)16-3-2-13(21)11-15(16)22/h2-3,5-6,8-11H,4,7H2,1H3,(H,23,29)
InChIKeyMTYWIVRPYVRRLR-UHFFFAOYSA-N
XLogP4.06
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one?
The IUPAC name of 3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one (CID 44589317) is 3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one?
The canonical SMILES for 3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one is Cc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(Cl)cc1Cl)CC2.
What is the InChIKey of 3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one?
The InChIKey is MTYWIVRPYVRRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O/c1-12-10-17(28-8-5-18(25-28)27-9-6-23-20(27)29)14-4-7-26(19(14)24-12)16-3-2-13(21)11-15(16)22/h2-3,5-6,8-11H,4,7H2,1H3,(H,23,29).
What are the key properties of 3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one?
3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one has a molecular weight of 427.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,4-dichlorophenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one is sourced from PubChem (CID 44589317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).