3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide

C24H26N4O2 — CID 76868399

IUPAC3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
SMILESCC(C)(CNC(=O)C=Cc1cn(Cc2ccccc2)nc1-c1ccccc1)C(N)=O
InChIInChI=1S/C24H26N4O2/c1-24(2,23(25)30)17-26-21(29)14-13-20-16-28(15-18-9-5-3-6-10-18)27-22(20)19-11-7-4-8-12-19/h3-14,16H,15,17H2,1-2H3,(H2,25,30)(H,26,29)
InChIKeyVLWZGNDUFPAMQA-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.24
Rot. Bonds8

About 3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide

3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide (PubChem CID 76868399) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
PubChem CID76868399
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
SMILESCC(C)(CNC(=O)C=Cc1cn(Cc2ccccc2)nc1-c1ccccc1)C(N)=O
InChIInChI=1S/C24H26N4O2/c1-24(2,23(25)30)17-26-21(29)14-13-20-16-28(15-18-9-5-3-6-10-18)27-22(20)19-11-7-4-8-12-19/h3-14,16H,15,17H2,1-2H3,(H2,25,30)(H,26,29)
InChIKeyVLWZGNDUFPAMQA-UHFFFAOYSA-N
XLogP3.24
TPSA90.01 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 ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide
CID 60555560
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26820186
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 9489312
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 56560630
(1-amino-1-oxopropan-2-yl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 46806561
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368734
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43016025

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide (CID 76868399) is 3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide is CC(C)(CNC(=O)C=Cc1cn(Cc2ccccc2)nc1-c1ccccc1)C(N)=O.
What is the InChIKey of 3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide?
The InChIKey is VLWZGNDUFPAMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-24(2,23(25)30)17-26-21(29)14-13-20-16-28(15-18-9-5-3-6-10-18)27-22(20)19-11-7-4-8-12-19/h3-14,16H,15,17H2,1-2H3,(H2,25,30)(H,26,29).
What are the key properties of 3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide?
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide has a molecular weight of 402.50 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide is sourced from PubChem (CID 76868399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).