N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide

C26H26N6O2 — CID 46440687

IUPACN-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc(NC(=O)C(C)n2cccn2)c1
InChIInChI=1S/C26H26N6O2/c1-18-24(19(2)32(30-18)23-11-5-4-6-12-23)13-14-25(33)28-21-9-7-10-22(17-21)29-26(34)20(3)31-16-8-15-27-31/h4-17,20H,1-3H3,(H,28,33)(H,29,34)/b14-13+
InChIKeyPPLKVCGMDGVRBN-BUHFOSPRSA-N
MW454.53 g/mol
LogP4.54
Rot. Bonds7

About N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide

N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide (PubChem CID 46440687) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
PubChem CID46440687
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc(NC(=O)C(C)n2cccn2)c1
InChIInChI=1S/C26H26N6O2/c1-18-24(19(2)32(30-18)23-11-5-4-6-12-23)13-14-25(33)28-21-9-7-10-22(17-21)29-26(34)20(3)31-16-8-15-27-31/h4-17,20H,1-3H3,(H,28,33)(H,29,34)/b14-13+
InChIKeyPPLKVCGMDGVRBN-BUHFOSPRSA-N
XLogP4.54
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 26289208
N-(3-acetamidophenyl)-2-pyrazol-1-ylpropanamide
CID 134060380
N-phenyl-2-pyrazol-1-ylpropanamide
CID 42949018
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575066
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
2-methyl-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]benzamide
CID 42958661
N-[2-oxo-2-[3-(2-pyrazol-1-ylpropanoylamino)anilino]ethyl]benzamide
CID 46468407
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837252
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26249588
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide?
The IUPAC name of N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide (CID 46440687) is N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide.
What is the SMILES notation for N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide?
The canonical SMILES for N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc(NC(=O)C(C)n2cccn2)c1.
What is the InChIKey of N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide?
The InChIKey is PPLKVCGMDGVRBN-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-18-24(19(2)32(30-18)23-11-5-4-6-12-23)13-14-25(33)28-21-9-7-10-22(17-21)29-26(34)20(3)31-16-8-15-27-31/h4-17,20H,1-3H3,(H,28,33)(H,29,34)/b14-13+.
What are the key properties of N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide?
N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide has a molecular weight of 454.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide is sourced from PubChem (CID 46440687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).