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

C18H20ClN5O3 — CID 121416414

IUPAC[(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea
SMILESCn1ncc2cc(Cl)nc(OCCOC[C@@H](NC(N)=O)c3ccccc3)c21
InChIInChI=1S/C18H20ClN5O3/c1-24-16-13(10-21-24)9-15(19)23-17(16)27-8-7-26-11-14(22-18(20)25)12-5-3-2-4-6-12/h2-6,9-10,14H,7-8,11H2,1H3,(H3,20,22,25)/t14-/m1/s1
InChIKeyZVVWUGKVCIFFPY-CQSZACIVSA-N
MW389.84 g/mol
LogP2.43
Rot. Bonds8

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

[(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea (PubChem CID 121416414) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is [(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea.

Molecular Properties

Compound Name[(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea
PubChem CID121416414
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name[(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea
SMILESCn1ncc2cc(Cl)nc(OCCOC[C@@H](NC(N)=O)c3ccccc3)c21
InChIInChI=1S/C18H20ClN5O3/c1-24-16-13(10-21-24)9-15(19)23-17(16)27-8-7-26-11-14(22-18(20)25)12-5-3-2-4-6-12/h2-6,9-10,14H,7-8,11H2,1H3,(H3,20,22,25)/t14-/m1/s1
InChIKeyZVVWUGKVCIFFPY-CQSZACIVSA-N
XLogP2.43
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea?
The IUPAC name of [(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea (CID 121416414) is [(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea.
What is the SMILES notation for [(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea?
The canonical SMILES for [(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea is Cn1ncc2cc(Cl)nc(OCCOC[C@@H](NC(N)=O)c3ccccc3)c21.
What is the InChIKey of [(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea?
The InChIKey is ZVVWUGKVCIFFPY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-24-16-13(10-21-24)9-15(19)23-17(16)27-8-7-26-11-14(22-18(20)25)12-5-3-2-4-6-12/h2-6,9-10,14H,7-8,11H2,1H3,(H3,20,22,25)/t14-/m1/s1.
What are the key properties of [(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea?
[(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea has a molecular weight of 389.84 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea is sourced from PubChem (CID 121416414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).