[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate

C19H19N3O5S — CID 4695608

IUPAC[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5S/c1-12-16(28-15-10-6-5-8-13(15)22(24)25)17(21(20-12)19(2,3)4)27-18(23)14-9-7-11-26-14/h5-11H,1-4H3
InChIKeyILSNYFTYTIGNDR-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.82
Rot. Bonds5

About [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate

[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate (PubChem CID 4695608) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate
PubChem CID4695608
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5S/c1-12-16(28-15-10-6-5-8-13(15)22(24)25)17(21(20-12)19(2,3)4)27-18(23)14-9-7-11-26-14/h5-11H,1-4H3
InChIKeyILSNYFTYTIGNDR-UHFFFAOYSA-N
XLogP4.82
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-tert-butyl-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 5-bromo-2-furoate
CID 2153767
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfonyl]-1H-pyrazol-5-yl 2-furoate
CID 3236036
3-methyl-1-phenyl-4-tosyl-1H-pyrazol-5-yl furan-2-carboxylate
CID 4461059
[3,5-Dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone
CID 703442
1-tert-butyl-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 2-furoate
CID 1288192
[2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 2-methoxyacetate
CID 2153794
1-(tert-butyl)-3-methyl-4-((perfluorophenyl)thio)-1H-pyrazol-5-yl furan-2-carboxylate
CID 2153885
3-Methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 5-bromofuran-2-carboxylate
CID 1178239
3-methyl-1-phenyl-4-(phenylthio)-1H-pyrazol-5-yl furan-2-carboxylate
CID 2153711
4-((4-chlorophenyl)thio)-3-methyl-1-phenyl-1H-pyrazol-5-yl furan-2-carboxylate
CID 988738
1-(2-furoyl)-3,5-dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole
CID 886767
3-methyl-4-((perfluorophenyl)thio)-1-phenyl-1H-pyrazol-5-yl furan-2-carboxylate
CID 2153762

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate (CID 4695608) is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate?
The InChIKey is ILSNYFTYTIGNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12-16(28-15-10-6-5-8-13(15)22(24)25)17(21(20-12)19(2,3)4)27-18(23)14-9-7-11-26-14/h5-11H,1-4H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate?
[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate is sourced from PubChem (CID 4695608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).