N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide

C24H26N4O2 — CID 177374597

IUPACN-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)Nc2cnn(C/C=C/c3ccccc3)c2)c(C)c1
InChIInChI=1S/C24H26N4O2/c1-18-10-11-22(19(2)15-18)27-24(30)13-12-23(29)26-21-16-25-28(17-21)14-6-9-20-7-4-3-5-8-20/h3-11,15-17H,12-14H2,1-2H3,(H,26,29)(H,27,30)/b9-6+
InChIKeyPXAGNYLJYSAUFL-RMKNXTFCSA-N
MW402.50 g/mol
LogP4.57
Rot. Bonds8

About N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide

N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide (PubChem CID 177374597) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide
PubChem CID177374597
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC NameN-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)Nc2cnn(C/C=C/c3ccccc3)c2)c(C)c1
InChIInChI=1S/C24H26N4O2/c1-18-10-11-22(19(2)15-18)27-24(30)13-12-23(29)26-21-16-25-28(17-21)14-6-9-20-7-4-3-5-8-20/h3-11,15-17H,12-14H2,1-2H3,(H,26,29)(H,27,30)/b9-6+
InChIKeyPXAGNYLJYSAUFL-RMKNXTFCSA-N
XLogP4.57
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide (CID 177374597) is N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide is Cc1ccc(NC(=O)CCC(=O)Nc2cnn(C/C=C/c3ccccc3)c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide?
The InChIKey is PXAGNYLJYSAUFL-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-18-10-11-22(19(2)15-18)27-24(30)13-12-23(29)26-21-16-25-28(17-21)14-6-9-20-7-4-3-5-8-20/h3-11,15-17H,12-14H2,1-2H3,(H,26,29)(H,27,30)/b9-6+.
What are the key properties of N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide?
N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide has a molecular weight of 402.50 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N'-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]butanediamide is sourced from PubChem (CID 177374597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).