7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline

C14H13N4O3S- — CID 155099763

IUPAC7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline
SMILESCOc1ccc2c(-n3cc(CNS(=O)[O-])cn3)ccnc2c1
InChIInChI=1S/C14H14N4O3S/c1-21-11-2-3-12-13(6-11)15-5-4-14(12)18-9-10(7-16-18)8-17-22(19)20/h2-7,9,17H,8H2,1H3,(H,19,20)/p-1
InChIKeyCCBQKJGYYHTEJM-UHFFFAOYSA-M
MW317.35 g/mol
LogP1.31
Rot. Bonds5

About 7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline

7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline (PubChem CID 155099763) has the molecular formula C14H13N4O3S- and a molecular weight of 317.35 g/mol. Its IUPAC name is 7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline.

Molecular Properties

Compound Name7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline
PubChem CID155099763
Molecular FormulaC14H13N4O3S-
Molecular Weight317.35 g/mol
Exact Mass317.07
IUPAC Name7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline
SMILESCOc1ccc2c(-n3cc(CNS(=O)[O-])cn3)ccnc2c1
InChIInChI=1S/C14H14N4O3S/c1-21-11-2-3-12-13(6-11)15-5-4-14(12)18-9-10(7-16-18)8-17-22(19)20/h2-7,9,17H,8H2,1H3,(H,19,20)/p-1
InChIKeyCCBQKJGYYHTEJM-UHFFFAOYSA-M
XLogP1.31
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline?
The IUPAC name of 7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline (CID 155099763) is 7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline.
What is the SMILES notation for 7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline?
The canonical SMILES for 7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline is COc1ccc2c(-n3cc(CNS(=O)[O-])cn3)ccnc2c1.
What is the InChIKey of 7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline?
The InChIKey is CCBQKJGYYHTEJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N4O3S/c1-21-11-2-3-12-13(6-11)15-5-4-14(12)18-9-10(7-16-18)8-17-22(19)20/h2-7,9,17H,8H2,1H3,(H,19,20)/p-1.
What are the key properties of 7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline?
7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline has a molecular weight of 317.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[4-[(sulfinatoamino)methyl]pyrazol-1-yl]quinoline is sourced from PubChem (CID 155099763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).