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

C21H27N3O2 — CID 97182951

IUPAC3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCN(CC)CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H27N3O2/c1-4-23(5-2)13-12-21(25)24-19(17-10-8-16(3)9-11-17)15-18(22-24)20-7-6-14-26-20/h6-11,14,19H,4-5,12-13,15H2,1-3H3/t19-/m0/s1
InChIKeyDOZHWDWTODHBFN-IBGZPJMESA-N
MW353.47 g/mol
LogP4.00
Rot. Bonds7

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

3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 97182951) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID97182951
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCN(CC)CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H27N3O2/c1-4-23(5-2)13-12-21(25)24-19(17-10-8-16(3)9-11-17)15-18(22-24)20-7-6-14-26-20/h6-11,14,19H,4-5,12-13,15H2,1-3H3/t19-/m0/s1
InChIKeyDOZHWDWTODHBFN-IBGZPJMESA-N
XLogP4.00
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(diethylamino)-1-[(3R)-5-(furan-2-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 99798482
1-[5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ylpropan-1-one
CID 71844170
1-[(3R)-5-(furan-2-yl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 97097838
4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97426901
4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087843
4-[3-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 75510829
1-[5-(furan-2-yl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 15716865
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119038830
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
CID 7164021
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 97182951) is 3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCN(CC)CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of 3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is DOZHWDWTODHBFN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O2/c1-4-23(5-2)13-12-21(25)24-19(17-10-8-16(3)9-11-17)15-18(22-24)20-7-6-14-26-20/h6-11,14,19H,4-5,12-13,15H2,1-3H3/t19-/m0/s1.
What are the key properties of 3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 97182951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).