N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide

C26H28N4O2 — CID 33309323

IUPACN-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCC(NC(=O)c2ccccc2)CC1
InChIInChI=1S/C26H28N4O2/c1-19-24(20(2)30(28-19)23-11-7-4-8-12-23)13-14-25(31)29-17-15-22(16-18-29)27-26(32)21-9-5-3-6-10-21/h3-14,22H,15-18H2,1-2H3,(H,27,32)/b14-13+
InChIKeyMADVRXQJHUCJBS-BUHFOSPRSA-N
MW428.54 g/mol
LogP3.92
Rot. Bonds5

About N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide

N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide (PubChem CID 33309323) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
PubChem CID33309323
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCC(NC(=O)c2ccccc2)CC1
InChIInChI=1S/C26H28N4O2/c1-19-24(20(2)30(28-19)23-11-7-4-8-12-23)13-14-25(31)29-17-15-22(16-18-29)27-26(32)21-9-5-3-6-10-21/h3-14,22H,15-18H2,1-2H3,(H,27,32)/b14-13+
InChIKeyMADVRXQJHUCJBS-BUHFOSPRSA-N
XLogP3.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 46521100
(3S)-1-[(Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456193
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566963
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688388
N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
CID 30297359
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9489460
3,5-dimethyl-N-(1-methylsulfonylpiperidin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 46566455
methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78779888
2-[4-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451790
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56547493
N-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]benzamide
CID 34424786
2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26783233

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide (CID 33309323) is N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCC(NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
The InChIKey is MADVRXQJHUCJBS-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-24(20(2)30(28-19)23-11-7-4-8-12-23)13-14-25(31)29-17-15-22(16-18-29)27-26(32)21-9-5-3-6-10-21/h3-14,22H,15-18H2,1-2H3,(H,27,32)/b14-13+.
What are the key properties of N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide has a molecular weight of 428.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 33309323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).