N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide

C15H17ClN4O4S — CID 9359482

IUPACN-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\NC(=O)c1ccoc1C
InChIInChI=1S/C15H17ClN4O4S/c1-9-13(7-17-18-15(21)12-3-5-24-10(12)2)14(16)20(19-9)11-4-6-25(22,23)8-11/h3,5,7,11H,4,6,8H2,1-2H3,(H,18,21)/b17-7-/t11-/m0/s1
InChIKeyFRFVSSGEIXEFCS-XAXWUXFESA-N
MW384.85 g/mol
LogP1.87
Rot. Bonds4

About N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide

N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide (PubChem CID 9359482) has the molecular formula C15H17ClN4O4S and a molecular weight of 384.85 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
PubChem CID9359482
Molecular FormulaC15H17ClN4O4S
Molecular Weight384.85 g/mol
Exact Mass384.07
IUPAC NameN-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\NC(=O)c1ccoc1C
InChIInChI=1S/C15H17ClN4O4S/c1-9-13(7-17-18-15(21)12-3-5-24-10(12)2)14(16)20(19-9)11-4-6-25(22,23)8-11/h3,5,7,11H,4,6,8H2,1-2H3,(H,18,21)/b17-7-/t11-/m0/s1
InChIKeyFRFVSSGEIXEFCS-XAXWUXFESA-N
XLogP1.87
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide
CID 9359244
4-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9142909
N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide
CID 9086826
3-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9148640
3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline
CID 9076548
N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013478
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 51599562
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9121687
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8832902
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366741
N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9352742

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide (CID 9359482) is N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\NC(=O)c1ccoc1C.
What is the InChIKey of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
The InChIKey is FRFVSSGEIXEFCS-XAXWUXFESA-N. The full InChI is InChI=1S/C15H17ClN4O4S/c1-9-13(7-17-18-15(21)12-3-5-24-10(12)2)14(16)20(19-9)11-4-6-25(22,23)8-11/h3,5,7,11H,4,6,8H2,1-2H3,(H,18,21)/b17-7-/t11-/m0/s1.
What are the key properties of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide has a molecular weight of 384.85 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 9359482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).