CID 134790872

C9H14N4O3S — CID 134790872

IUPAC—
SMILESCNC(=O)c1cnn2c1CN([S+](C)(=O)[O-])CC2
InChIInChI=1S/C9H14N4O3S/c1-10-9(14)7-5-11-13-4-3-12(6-8(7)13)17(2,15)16/h5H,3-4,6H2,1-2H3,(H-,10,14,15,16)
InChIKeyQYFAMTOCVXYWTF-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.77
Rot. Bonds2

About CID 134790872

CID 134790872 (PubChem CID 134790872) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol.

Molecular Properties

Compound NameCID 134790872
PubChem CID134790872
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name—
SMILESCNC(=O)c1cnn2c1CN([S+](C)(=O)[O-])CC2
InChIInChI=1S/C9H14N4O3S/c1-10-9(14)7-5-11-13-4-3-12(6-8(7)13)17(2,15)16/h5H,3-4,6H2,1-2H3,(H-,10,14,15,16)
InChIKeyQYFAMTOCVXYWTF-UHFFFAOYSA-N
XLogP-0.77
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Etipirol
CID 166751
(1,5-Dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 47027844
Sdccgsbi-0663000.P001
CID 134788980
1-ethyl-4,5-di(N-methylcarbamoyl)pyrazole
CID 193506
N-{4-[(Dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 91911097
methyl 3-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134788380
5-acetyl-N-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 134789190
CID 134789952
CID 134789952
5-acetyl-N-prop-2-enyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 134790046
methyl 3-(prop-2-enylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134790634
1,5-dimethyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-4-carboxamide
CID 45808902
(6S)-6-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 137452648

Frequently Asked Questions

What is the IUPAC name of CID 134790872?
The IUPAC name of CID 134790872 (CID 134790872) is not available.
What is the SMILES notation for CID 134790872?
The canonical SMILES for CID 134790872 is CNC(=O)c1cnn2c1CN([S+](C)(=O)[O-])CC2.
What is the InChIKey of CID 134790872?
The InChIKey is QYFAMTOCVXYWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-10-9(14)7-5-11-13-4-3-12(6-8(7)13)17(2,15)16/h5H,3-4,6H2,1-2H3,(H-,10,14,15,16).
What are the key properties of CID 134790872?
CID 134790872 has a molecular weight of 258.30 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790872 is sourced from PubChem (CID 134790872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).