5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole

C11H14N4O3S — CID 23334289

IUPAC5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole
SMILESCc1c(N)[nH]n(Cc2ccc(NS(=O)O)cc2)c1=O
InChIInChI=1S/C11H14N4O3S/c1-7-10(12)13-15(11(7)16)6-8-2-4-9(5-3-8)14-19(17)18/h2-5,13-14H,6,12H2,1H3,(H,17,18)
InChIKeyUSIPMVRQJLHKQD-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.66
Rot. Bonds4

About 5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole

5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole (PubChem CID 23334289) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole.

Molecular Properties

Compound Name5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole
PubChem CID23334289
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole
SMILESCc1c(N)[nH]n(Cc2ccc(NS(=O)O)cc2)c1=O
InChIInChI=1S/C11H14N4O3S/c1-7-10(12)13-15(11(7)16)6-8-2-4-9(5-3-8)14-19(17)18/h2-5,13-14H,6,12H2,1H3,(H,17,18)
InChIKeyUSIPMVRQJLHKQD-UHFFFAOYSA-N
XLogP0.66
TPSA113.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole?
The IUPAC name of 5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole (CID 23334289) is 5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole.
What is the SMILES notation for 5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole?
The canonical SMILES for 5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole is Cc1c(N)[nH]n(Cc2ccc(NS(=O)O)cc2)c1=O.
What is the InChIKey of 5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole?
The InChIKey is USIPMVRQJLHKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-7-10(12)13-15(11(7)16)6-8-2-4-9(5-3-8)14-19(17)18/h2-5,13-14H,6,12H2,1H3,(H,17,18).
What are the key properties of 5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole?
5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole has a molecular weight of 282.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methyl-3-oxo-2-[[4-(sulfinoamino)phenyl]methyl]-1H-pyrazole is sourced from PubChem (CID 23334289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).