[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone

C16H13N3O4S — CID 703442

IUPAC[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O4S/c1-10-15(24-13-7-5-12(6-8-13)19(21)22)11(2)18(17-10)16(20)14-4-3-9-23-14/h3-9H,1-2H3
InChIKeyJBDAJJTWCNIRQT-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.84
Rot. Bonds4

About [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone

[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone (PubChem CID 703442) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone
PubChem CID703442
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O4S/c1-10-15(24-13-7-5-12(6-8-13)19(21)22)11(2)18(17-10)16(20)14-4-3-9-23-14/h3-9H,1-2H3
InChIKeyJBDAJJTWCNIRQT-UHFFFAOYSA-N
XLogP3.84
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)thio]-1-(2-furoyl)-3,5-dimethyl-1H-pyrazole
CID 979812
1-(2-furoyl)-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 703426
[4-(4-Chloro-phenylsulfanyl)-3,5-dimethyl-pyrazol-1-yl]-furan-2-yl-methanone
CID 746389
(3,5-dimethyl-4-(p-tolylthio)-1H-pyrazol-1-yl)(furan-2-yl)methanone
CID 702595
3,5-dimethyl-4-[(4-nitrophenyl)thio]-1-(phenoxyacetyl)-1H-pyrazole
CID 1540806
1-(Furan-2-carbonyl)-3-methyl-5-phenyl-4-(phenylsulfanyl)-1H-pyrazole
CID 1540822
1-(2-furoyl)-3,5-dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole
CID 886767
[3,5-Dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone
CID 2136464
(4-((4-chlorophenyl)thio)-3,5-dimethyl-1H-pyrazol-1-yl)(5-nitrofuran-2-yl)methanone
CID 2315862
[3,5-Dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone
CID 2316313
3-methyl-4-[(4-nitrophenyl)thio]-1-phenyl-1H-pyrazol-5-yl 2-furoate
CID 1306411
1-Tert-butyl-3-methyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-5-YL furan-2-carboxylate
CID 4695608

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone (CID 703442) is [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone is Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is JBDAJJTWCNIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-10-15(24-13-7-5-12(6-8-13)19(21)22)11(2)18(17-10)16(20)14-4-3-9-23-14/h3-9H,1-2H3.
What are the key properties of [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone?
[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 343.36 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 703442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).