1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C20H14Cl2FN5O — CID 121432318

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1
InChIInChI=1S/C20H14Cl2FN5O/c21-16-6-1-12(7-17(16)22)9-25-20(29)27-19-8-13-10-26-28(18(13)11-24-19)15-4-2-14(23)3-5-15/h1-8,10-11H,9H2,(H2,24,25,27,29)
InChIKeyBRUYLFYXXGPIEE-UHFFFAOYSA-N
MW430.27 g/mol
LogP5.19
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121432318) has the molecular formula C20H14Cl2FN5O and a molecular weight of 430.27 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121432318
Molecular FormulaC20H14Cl2FN5O
Molecular Weight430.27 g/mol
Exact Mass429.06
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1
InChIInChI=1S/C20H14Cl2FN5O/c21-16-6-1-12(7-17(16)22)9-25-20(29)27-19-8-13-10-26-28(18(13)11-24-19)15-4-2-14(23)3-5-15/h1-8,10-11H,9H2,(H2,24,25,27,29)
InChIKeyBRUYLFYXXGPIEE-UHFFFAOYSA-N
XLogP5.19
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.27
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121432318) is 1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea is O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is BRUYLFYXXGPIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN5O/c21-16-6-1-12(7-17(16)22)9-25-20(29)27-19-8-13-10-26-28(18(13)11-24-19)15-4-2-14(23)3-5-15/h1-8,10-11H,9H2,(H2,24,25,27,29).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 430.27 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121432318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).