5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde

C22H19N5O2 — CID 100925412

IUPAC5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCC1=N/C(=C\c2ccccc2)C(=O)N1Nc1c(C=O)c(C)nn1-c1ccccc1
InChIInChI=1S/C22H19N5O2/c1-15-19(14-28)21(27(24-15)18-11-7-4-8-12-18)25-26-16(2)23-20(22(26)29)13-17-9-5-3-6-10-17/h3-14,25H,1-2H3/b20-13-
InChIKeyMLORYTVLILMJJO-MOSHPQCFSA-N
MW385.43 g/mol
LogP3.62
Rot. Bonds5

About 5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde

5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde (PubChem CID 100925412) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
PubChem CID100925412
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCC1=N/C(=C\c2ccccc2)C(=O)N1Nc1c(C=O)c(C)nn1-c1ccccc1
InChIInChI=1S/C22H19N5O2/c1-15-19(14-28)21(27(24-15)18-11-7-4-8-12-18)25-26-16(2)23-20(22(26)29)13-17-9-5-3-6-10-17/h3-14,25H,1-2H3/b20-13-
InChIKeyMLORYTVLILMJJO-MOSHPQCFSA-N
XLogP3.62
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde (CID 100925412) is 5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde is CC1=N/C(=C\c2ccccc2)C(=O)N1Nc1c(C=O)c(C)nn1-c1ccccc1.
What is the InChIKey of 5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is MLORYTVLILMJJO-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-15-19(14-28)21(27(24-15)18-11-7-4-8-12-18)25-26-16(2)23-20(22(26)29)13-17-9-5-3-6-10-17/h3-14,25H,1-2H3/b20-13-.
What are the key properties of 5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 385.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 100925412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).