1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one

C21H25N3O2 — CID 7407270

IUPAC1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(C2=NN(C(=O)CCN3CCCC3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H25N3O2/c1-16-6-8-17(9-7-16)18-15-19(20-5-4-14-26-20)24(22-18)21(25)10-13-23-11-2-3-12-23/h4-9,14,19H,2-3,10-13,15H2,1H3/t19-/m0/s1
InChIKeyJXJRLWASGFFJBH-IBGZPJMESA-N
MW351.45 g/mol
LogP3.75
Rot. Bonds5

About 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one

1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 7407270) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
PubChem CID7407270
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(C2=NN(C(=O)CCN3CCCC3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H25N3O2/c1-16-6-8-17(9-7-16)18-15-19(20-5-4-14-26-20)24(22-18)21(25)10-13-23-11-2-3-12-23/h4-9,14,19H,2-3,10-13,15H2,1H3/t19-/m0/s1
InChIKeyJXJRLWASGFFJBH-IBGZPJMESA-N
XLogP3.75
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ylpropan-1-one
CID 7165190
2-cyclopentylsulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7398239
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 8530671
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
CID 7165209
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 11935359
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 78761682
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46800982
1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one
CID 100765400

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one (CID 7407270) is 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one is Cc1ccc(C2=NN(C(=O)CCN3CCCC3)[C@H](c3ccco3)C2)cc1.
What is the InChIKey of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JXJRLWASGFFJBH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-6-8-17(9-7-16)18-15-19(20-5-4-14-26-20)24(22-18)21(25)10-13-23-11-2-3-12-23/h4-9,14,19H,2-3,10-13,15H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one?
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 351.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7407270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).