N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide

C25H23N5O2 — CID 170596524

IUPACN-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
SMILESC/C=C(\C=C(/C)C#N)C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3)n(C)n2)cc1
InChIInChI=1S/C25H23N5O2/c1-4-18(14-17(2)16-26)24(31)27-21-12-10-19(11-13-21)22-15-23(30(3)29-22)28-25(32)20-8-6-5-7-9-20/h4-15H,1-3H3,(H,27,31)(H,28,32)/b17-14+,18-4+
InChIKeyMDQPUEKUKSDZBV-ROHWBCOBSA-N
MW425.49 g/mol
LogP4.69
Rot. Bonds6

About N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide

N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide (PubChem CID 170596524) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
PubChem CID170596524
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC NameN-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
SMILESC/C=C(\C=C(/C)C#N)C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3)n(C)n2)cc1
InChIInChI=1S/C25H23N5O2/c1-4-18(14-17(2)16-26)24(31)27-21-12-10-19(11-13-21)22-15-23(30(3)29-22)28-25(32)20-8-6-5-7-9-20/h4-15H,1-3H3,(H,27,31)(H,28,32)/b17-14+,18-4+
InChIKeyMDQPUEKUKSDZBV-ROHWBCOBSA-N
XLogP4.69
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]benzamide
CID 176857987
N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596504
methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
N-[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170346252
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide
CID 170346312
N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596540
3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid
CID 170346165
methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170413534
N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide
CID 176857968
2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide
CID 170412424
N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide
CID 170413097

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?
The IUPAC name of N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide (CID 170596524) is N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide is C/C=C(\C=C(/C)C#N)C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3)n(C)n2)cc1.
What is the InChIKey of N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?
The InChIKey is MDQPUEKUKSDZBV-ROHWBCOBSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-4-18(14-17(2)16-26)24(31)27-21-12-10-19(11-13-21)22-15-23(30(3)29-22)28-25(32)20-8-6-5-7-9-20/h4-15H,1-3H3,(H,27,31)(H,28,32)/b17-14+,18-4+.
What are the key properties of N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?
N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 170596524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).