2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide

C23H27N5O3S — CID 173068674

IUPAC2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide
SMILESCCCNC(=O)c1ccc(C(=O)NN=C(C)c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)s1
InChIInChI=1S/C23H27N5O3S/c1-6-11-24-21(29)18-9-10-19(32-18)22(30)26-25-15(4)20-16(5)27-28(23(20)31)17-8-7-13(2)14(3)12-17/h7-10,12,27H,6,11H2,1-5H3,(H,24,29)(H,26,30)
InChIKeyQQAOOXYCVQJSHA-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.45
Rot. Bonds7

About 2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide

2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide (PubChem CID 173068674) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide
PubChem CID173068674
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide
SMILESCCCNC(=O)c1ccc(C(=O)NN=C(C)c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)s1
InChIInChI=1S/C23H27N5O3S/c1-6-11-24-21(29)18-9-10-19(32-18)22(30)26-25-15(4)20-16(5)27-28(23(20)31)17-8-7-13(2)14(3)12-17/h7-10,12,27H,6,11H2,1-5H3,(H,24,29)(H,26,30)
InChIKeyQQAOOXYCVQJSHA-UHFFFAOYSA-N
XLogP3.45
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide (CID 173068674) is 2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide is CCCNC(=O)c1ccc(C(=O)NN=C(C)c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)s1.
What is the InChIKey of 2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide?
The InChIKey is QQAOOXYCVQJSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-6-11-24-21(29)18-9-10-19(32-18)22(30)26-25-15(4)20-16(5)27-28(23(20)31)17-8-7-13(2)14(3)12-17/h7-10,12,27H,6,11H2,1-5H3,(H,24,29)(H,26,30).
What are the key properties of 2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide?
2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide has a molecular weight of 453.57 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide is sourced from PubChem (CID 173068674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).