N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide

C22H28N4O2 — CID 24819281

IUPACN-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
SMILESCC(C)=CC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1
InChIInChI=1S/C22H28N4O2/c1-17(2)16-22(28)25-14-11-19(12-15-25)26-20(10-13-23-26)24-21(27)9-8-18-6-4-3-5-7-18/h3-7,10,13,16,19H,8-9,11-12,14-15H2,1-2H3,(H,24,27)
InChIKeyOMAJANVPINOCGC-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.58
Rot. Bonds6

About N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide

N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide (PubChem CID 24819281) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
PubChem CID24819281
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
SMILESCC(C)=CC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1
InChIInChI=1S/C22H28N4O2/c1-17(2)16-22(28)25-14-11-19(12-15-25)26-20(10-13-23-26)24-21(27)9-8-18-6-4-3-5-7-18/h3-7,10,13,16,19H,8-9,11-12,14-15H2,1-2H3,(H,24,27)
InChIKeyOMAJANVPINOCGC-UHFFFAOYSA-N
XLogP3.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide?
The IUPAC name of N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide (CID 24819281) is N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide is CC(C)=CC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1.
What is the InChIKey of N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide?
The InChIKey is OMAJANVPINOCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-17(2)16-22(28)25-14-11-19(12-15-25)26-20(10-13-23-26)24-21(27)9-8-18-6-4-3-5-7-18/h3-7,10,13,16,19H,8-9,11-12,14-15H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide?
N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide has a molecular weight of 380.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 24819281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).