N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine

C12H12N4O3S — CID 77033731

IUPACN-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
SMILESO=S(=O)(c1cn[nH]c1)N1CCC(=NO)c2ccccc21
InChIInChI=1S/C12H12N4O3S/c17-15-11-5-6-16(12-4-2-1-3-10(11)12)20(18,19)9-7-13-14-8-9/h1-4,7-8,17H,5-6H2,(H,13,14)
InChIKeySMOMTTLQXHAYPL-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.19
Rot. Bonds2

About N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine

N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine (PubChem CID 77033731) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
PubChem CID77033731
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC NameN-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
SMILESO=S(=O)(c1cn[nH]c1)N1CCC(=NO)c2ccccc21
InChIInChI=1S/C12H12N4O3S/c17-15-11-5-6-16(12-4-2-1-3-10(11)12)20(18,19)9-7-13-14-8-9/h1-4,7-8,17H,5-6H2,(H,13,14)
InChIKeySMOMTTLQXHAYPL-UHFFFAOYSA-N
XLogP1.19
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine?
The IUPAC name of N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine (CID 77033731) is N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine.
What is the SMILES notation for N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine?
The canonical SMILES for N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine is O=S(=O)(c1cn[nH]c1)N1CCC(=NO)c2ccccc21.
What is the InChIKey of N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine?
The InChIKey is SMOMTTLQXHAYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-15-11-5-6-16(12-4-2-1-3-10(11)12)20(18,19)9-7-13-14-8-9/h1-4,7-8,17H,5-6H2,(H,13,14).
What are the key properties of N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine?
N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine has a molecular weight of 292.32 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine is sourced from PubChem (CID 77033731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).