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

C18H15ClFN7O — CID 121416450

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCn1cc(-n2ncc3cc(NC(=O)NCc4ccc(F)c(Cl)c4)ncc32)cn1
InChIInChI=1S/C18H15ClFN7O/c1-26-10-13(8-23-26)27-16-9-21-17(5-12(16)7-24-27)25-18(28)22-6-11-2-3-15(20)14(19)4-11/h2-5,7-10H,6H2,1H3,(H2,21,22,25,28)
InChIKeyKTHQUCCGUBHWHA-UHFFFAOYSA-N
MW399.82 g/mol
LogP3.27
Rot. Bonds4

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

1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416450) has the molecular formula C18H15ClFN7O and a molecular weight of 399.82 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416450
Molecular FormulaC18H15ClFN7O
Molecular Weight399.82 g/mol
Exact Mass399.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCn1cc(-n2ncc3cc(NC(=O)NCc4ccc(F)c(Cl)c4)ncc32)cn1
InChIInChI=1S/C18H15ClFN7O/c1-26-10-13(8-23-26)27-16-9-21-17(5-12(16)7-24-27)25-18(28)22-6-11-2-3-15(20)14(19)4-11/h2-5,7-10H,6H2,1H3,(H2,21,22,25,28)
InChIKeyKTHQUCCGUBHWHA-UHFFFAOYSA-N
XLogP3.27
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 62532764
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1-[5-chloro-2-(dimethylamino)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416450) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cn1cc(-n2ncc3cc(NC(=O)NCc4ccc(F)c(Cl)c4)ncc32)cn1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is KTHQUCCGUBHWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7O/c1-26-10-13(8-23-26)27-16-9-21-17(5-12(16)7-24-27)25-18(28)22-6-11-2-3-15(20)14(19)4-11/h2-5,7-10H,6H2,1H3,(H2,21,22,25,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 399.82 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).