1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine

C20H23N3O — CID 56714575

IUPAC1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine
SMILESCC#CCN1CC=C(c2cnn(Cc3cccc(OC)c3)c2)CC1
InChIInChI=1S/C20H23N3O/c1-3-4-10-22-11-8-18(9-12-22)19-14-21-23(16-19)15-17-6-5-7-20(13-17)24-2/h5-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyFUFVBQGIPPDTKW-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.05
Rot. Bonds5

About 1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine

1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine (PubChem CID 56714575) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine
PubChem CID56714575
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine
SMILESCC#CCN1CC=C(c2cnn(Cc3cccc(OC)c3)c2)CC1
InChIInChI=1S/C20H23N3O/c1-3-4-10-22-11-8-18(9-12-22)19-14-21-23(16-19)15-17-6-5-7-20(13-17)24-2/h5-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyFUFVBQGIPPDTKW-UHFFFAOYSA-N
XLogP3.05
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]aniline
CID 63328526
1-[(3-methoxyphenyl)methyl]pyrazol-4-amine;hydrochloride
CID 44630925
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68930389
4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole
CID 19619379
3-[(4-methoxypyrazol-1-yl)methyl]aniline
CID 138319963
1-[(3-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 15818890
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
1-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6-dihydro-2H-pyridine
CID 67065996
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
(3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51427389

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine (CID 56714575) is 1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine is CC#CCN1CC=C(c2cnn(Cc3cccc(OC)c3)c2)CC1.
What is the InChIKey of 1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine?
The InChIKey is FUFVBQGIPPDTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-3-4-10-22-11-8-18(9-12-22)19-14-21-23(16-19)15-17-6-5-7-20(13-17)24-2/h5-8,13-14,16H,9-12,15H2,1-2H3.
What are the key properties of 1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine?
1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine has a molecular weight of 321.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 56714575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).