N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide

C21H25N5O3 — CID 76862313

IUPACN-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C21H25N5O3/c1-15(27)23-19(12-16-6-4-3-5-7-16)21(29)26-10-8-18(9-11-26)24-20(28)17-13-22-25(2)14-17/h3-7,12-14,18H,8-11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyPLPHRMKGMHTMIB-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.32
Rot. Bonds5

About N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide

N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 76862313) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
PubChem CID76862313
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C21H25N5O3/c1-15(27)23-19(12-16-6-4-3-5-7-16)21(29)26-10-8-18(9-11-26)24-20(28)17-13-22-25(2)14-17/h3-7,12-14,18H,8-11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyPLPHRMKGMHTMIB-UHFFFAOYSA-N
XLogP1.32
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-oxo-1-phenyl-3-(4-phenylpiperidin-1-yl)prop-1-en-2-yl]acetamide
CID 39580719
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 17271674
N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043552
N-[3-(4-methylpiperidin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 680553
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068
N-[3-(4-hydroxypiperidin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 155011696
N-[1-[(4R)-3-benzoyl-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55941004
2-methyl-N-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]benzamide
CID 39510641
1-methyl-N-(4-methylcyclohexyl)pyrazole-4-carboxamide
CID 4712824
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043589
1-methyl-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 47043568
N-(4-bromocyclohexyl)-1-methylpyrazole-4-carboxamide
CID 114309173

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide (CID 76862313) is N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide is CC(=O)NC(=Cc1ccccc1)C(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1.
What is the InChIKey of N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is PLPHRMKGMHTMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-15(27)23-19(12-16-6-4-3-5-7-16)21(29)26-10-8-18(9-11-26)24-20(28)17-13-22-25(2)14-17/h3-7,12-14,18H,8-11H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 76862313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).