ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate

C22H25N3O3S — CID 3723830

IUPACethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C22H25N3O3S/c1-5-28-22(27)19-16(11-14(2)3)13-29-20(19)23-12-18-15(4)24-25(21(18)26)17-9-7-6-8-10-17/h6-10,12-14,24H,5,11H2,1-4H3
InChIKeyGCPVGMUZBUZDJT-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.66
Rot. Bonds7

About ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 3723830) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID3723830
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nameethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C22H25N3O3S/c1-5-28-22(27)19-16(11-14(2)3)13-29-20(19)23-12-18-15(4)24-25(21(18)26)17-9-7-6-8-10-17/h6-10,12-14,24H,5,11H2,1-4H3
InChIKeyGCPVGMUZBUZDJT-UHFFFAOYSA-N
XLogP4.66
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 3723830) is ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is GCPVGMUZBUZDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-5-28-22(27)19-16(11-14(2)3)13-29-20(19)23-12-18-15(4)24-25(21(18)26)17-9-7-6-8-10-17/h6-10,12-14,24H,5,11H2,1-4H3.
What are the key properties of ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 3723830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).