[2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea

C19H19ClN8O — CID 121416220

IUPAC[2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea
SMILESCn1ncc2cc(Cl)nc(Cn3cc(CC(NC(N)=O)c4ccccc4)nn3)c21
InChIInChI=1S/C19H19ClN8O/c1-27-18-13(9-22-27)7-17(20)23-16(18)11-28-10-14(25-26-28)8-15(24-19(21)29)12-5-3-2-4-6-12/h2-7,9-10,15H,8,11H2,1H3,(H3,21,24,29)
InChIKeyDCTPDEAXFBHADS-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.21
Rot. Bonds6

About [2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea

[2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea (PubChem CID 121416220) has the molecular formula C19H19ClN8O and a molecular weight of 410.87 g/mol. Its IUPAC name is [2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea.

Molecular Properties

Compound Name[2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea
PubChem CID121416220
Molecular FormulaC19H19ClN8O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name[2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea
SMILESCn1ncc2cc(Cl)nc(Cn3cc(CC(NC(N)=O)c4ccccc4)nn3)c21
InChIInChI=1S/C19H19ClN8O/c1-27-18-13(9-22-27)7-17(20)23-16(18)11-28-10-14(25-26-28)8-15(24-19(21)29)12-5-3-2-4-6-12/h2-7,9-10,15H,8,11H2,1H3,(H3,21,24,29)
InChIKeyDCTPDEAXFBHADS-UHFFFAOYSA-N
XLogP2.21
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea?
The IUPAC name of [2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea (CID 121416220) is [2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea.
What is the SMILES notation for [2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea?
The canonical SMILES for [2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea is Cn1ncc2cc(Cl)nc(Cn3cc(CC(NC(N)=O)c4ccccc4)nn3)c21.
What is the InChIKey of [2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea?
The InChIKey is DCTPDEAXFBHADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN8O/c1-27-18-13(9-22-27)7-17(20)23-16(18)11-28-10-14(25-26-28)8-15(24-19(21)29)12-5-3-2-4-6-12/h2-7,9-10,15H,8,11H2,1H3,(H3,21,24,29).
What are the key properties of [2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea?
[2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea has a molecular weight of 410.87 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea is sourced from PubChem (CID 121416220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).