4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one

C17H13N3O4S — CID 5302902

IUPAC4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
SMILESCc1ccc(C2CC(=O)Oc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)s1
InChIInChI=1S/C17H13N3O4S/c1-9-5-6-13(25-9)12-8-14(21)24-17-15(12)16(18-19-17)10-3-2-4-11(7-10)20(22)23/h2-7,12H,8H2,1H3,(H,18,19)
InChIKeyDNHIVKNPKWLSRD-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.80
Rot. Bonds3

About 4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one

4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one (PubChem CID 5302902) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
PubChem CID5302902
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
SMILESCc1ccc(C2CC(=O)Oc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)s1
InChIInChI=1S/C17H13N3O4S/c1-9-5-6-13(25-9)12-8-14(21)24-17-15(12)16(18-19-17)10-3-2-4-11(7-10)20(22)23/h2-7,12H,8H2,1H3,(H,18,19)
InChIKeyDNHIVKNPKWLSRD-UHFFFAOYSA-N
XLogP3.80
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4R)-3-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306103
(4S)-4-(4-fluorophenyl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306086
(4R)-6-amino-3-(3-nitrophenyl)-4-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40844732
(4R)-6-amino-3-(3-nitrophenyl)-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 92848175
2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole
CID 86953420
(4S)-6-amino-3-(3-nitrophenyl)-4-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1371381
(4R)-4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306089
4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58012096
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1279484
2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 86953336
4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole
CID 97181581
(4S)-4-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306248

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?
The IUPAC name of 4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one (CID 5302902) is 4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one is Cc1ccc(C2CC(=O)Oc3n[nH]c(-c4cccc([N+](=O)[O-])c4)c32)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?
The InChIKey is DNHIVKNPKWLSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-9-5-6-13(25-9)12-8-14(21)24-17-15(12)16(18-19-17)10-3-2-4-11(7-10)20(22)23/h2-7,12H,8H2,1H3,(H,18,19).
What are the key properties of 4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?
4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one has a molecular weight of 355.38 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one is sourced from PubChem (CID 5302902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).