1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea

C17H20ClN5O3 — CID 23647229

IUPAC1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea
SMILESCCNC(=O)NCCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIInChI=1S/C17H20ClN5O3/c1-3-19-17(25)20-8-4-5-12-14-15(24)11-9-10(18)6-7-13(11)23(26)16(14)22(2)21-12/h6-7,9,26H,3-5,8H2,1-2H3,(H2,19,20,25)
InChIKeySFAZDAVEFHUJDU-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.03
Rot. Bonds5

About 1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea

1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea (PubChem CID 23647229) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea
PubChem CID23647229
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea
SMILESCCNC(=O)NCCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIInChI=1S/C17H20ClN5O3/c1-3-19-17(25)20-8-4-5-12-14-15(24)11-9-10(18)6-7-13(11)23(26)16(14)22(2)21-12/h6-7,9,26H,3-5,8H2,1-2H3,(H2,19,20,25)
InChIKeySFAZDAVEFHUJDU-UHFFFAOYSA-N
XLogP2.03
TPSA101.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea?
The IUPAC name of 1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea (CID 23647229) is 1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea.
What is the SMILES notation for 1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea?
The canonical SMILES for 1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea is CCNC(=O)NCCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O.
What is the InChIKey of 1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea?
The InChIKey is SFAZDAVEFHUJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-3-19-17(25)20-8-4-5-12-14-15(24)11-9-10(18)6-7-13(11)23(26)16(14)22(2)21-12/h6-7,9,26H,3-5,8H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea?
1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea has a molecular weight of 377.83 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-9-hydroxy-1-methyl-4-oxopyrazolo[5,4-b]quinolin-3-yl)propyl]-3-ethylurea is sourced from PubChem (CID 23647229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).