(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C25H25N5O — CID 8944723

IUPAC(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C25H25N5O/c1-19-24(20(2)29(28-19)17-21-9-5-3-6-10-21)16-26-25(31)14-13-22-15-27-30(18-22)23-11-7-4-8-12-23/h3-15,18H,16-17H2,1-2H3,(H,26,31)/b14-13+
InChIKeyQPSQNJXZOHSBEZ-BUHFOSPRSA-N
MW411.51 g/mol
LogP4.06
Rot. Bonds7

About (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 8944723) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID8944723
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C25H25N5O/c1-19-24(20(2)29(28-19)17-21-9-5-3-6-10-21)16-26-25(31)14-13-22-15-27-30(18-22)23-11-7-4-8-12-23/h3-15,18H,16-17H2,1-2H3,(H,26,31)/b14-13+
InChIKeyQPSQNJXZOHSBEZ-BUHFOSPRSA-N
XLogP4.06
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 8943973
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8943367
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 27331380
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 8943495
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 8944016
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
(E)-N-[(4-fluoro-3-methylphenyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 33305743
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 75895788
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 8944723) is (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)/C=C/c1cnn(-c2ccccc2)c1.
What is the InChIKey of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is QPSQNJXZOHSBEZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H25N5O/c1-19-24(20(2)29(28-19)17-21-9-5-3-6-10-21)16-26-25(31)14-13-22-15-27-30(18-22)23-11-7-4-8-12-23/h3-15,18H,16-17H2,1-2H3,(H,26,31)/b14-13+.
What are the key properties of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 411.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 8944723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).