1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione

C22H16FN3O2S — CID 7677451

IUPAC1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C22H16FN3O2S/c23-15-9-7-14(8-10-15)19-12-17(20-6-3-11-29-20)24-26(19)13-25-18-5-2-1-4-16(18)21(27)22(25)28/h1-11,19H,12-13H2/t19-/m0/s1
InChIKeyKLFLNWGIOGXNAR-IBGZPJMESA-N
MW405.45 g/mol
LogP4.23
Rot. Bonds4

About 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione

1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione (PubChem CID 7677451) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
PubChem CID7677451
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C22H16FN3O2S/c23-15-9-7-14(8-10-15)19-12-17(20-6-3-11-29-20)24-26(19)13-25-18-5-2-1-4-16(18)21(27)22(25)28/h1-11,19H,12-13H2/t19-/m0/s1
InChIKeyKLFLNWGIOGXNAR-IBGZPJMESA-N
XLogP4.23
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 7678137
1-[[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 40786079
(3S)-3-(4-fluorophenyl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7263592
(3R)-3-(4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 949055
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
1-[[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]methyl]-5-bromoindole-2,3-dione
CID 99651698
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3748579
6-bromo-1-[[5-(3-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 119037555
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 1419671
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione (CID 7677451) is 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CN2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
The InChIKey is KLFLNWGIOGXNAR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H16FN3O2S/c23-15-9-7-14(8-10-15)19-12-17(20-6-3-11-29-20)24-26(19)13-25-18-5-2-1-4-16(18)21(27)22(25)28/h1-11,19H,12-13H2/t19-/m0/s1.
What are the key properties of 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione?
1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione has a molecular weight of 405.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 7677451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).