2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide

C24H27BrN4O2 — CID 139558771

IUPAC2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide
SMILESCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(C2=CCN(C(=O)C=CCBr)CC2)cc1
InChIInChI=1S/C24H27BrN4O2/c1-16(24(31)26-22-15-21(27-28-22)20-8-9-20)17-4-6-18(7-5-17)19-10-13-29(14-11-19)23(30)3-2-12-25/h2-7,10,15-16,20H,8-9,11-14H2,1H3,(H2,26,27,28,31)
InChIKeyJHQMFXCXGIEJNS-UHFFFAOYSA-N
MW483.41 g/mol
LogP4.60
Rot. Bonds7

About 2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide

2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide (PubChem CID 139558771) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide
PubChem CID139558771
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide
SMILESCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(C2=CCN(C(=O)C=CCBr)CC2)cc1
InChIInChI=1S/C24H27BrN4O2/c1-16(24(31)26-22-15-21(27-28-22)20-8-9-20)17-4-6-18(7-5-17)19-10-13-29(14-11-19)23(30)3-2-12-25/h2-7,10,15-16,20H,8-9,11-14H2,1H3,(H2,26,27,28,31)
InChIKeyJHQMFXCXGIEJNS-UHFFFAOYSA-N
XLogP4.60
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide?
The IUPAC name of 2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide (CID 139558771) is 2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide.
What is the SMILES notation for 2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide?
The canonical SMILES for 2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide is CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(C2=CCN(C(=O)C=CCBr)CC2)cc1.
What is the InChIKey of 2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide?
The InChIKey is JHQMFXCXGIEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c1-16(24(31)26-22-15-21(27-28-22)20-8-9-20)17-4-6-18(7-5-17)19-10-13-29(14-11-19)23(30)3-2-12-25/h2-7,10,15-16,20H,8-9,11-14H2,1H3,(H2,26,27,28,31).
What are the key properties of 2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide?
2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide has a molecular weight of 483.41 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-bromobut-2-enoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide is sourced from PubChem (CID 139558771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).