1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione

C14H11ClFN3O2 — CID 19585699

IUPAC1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nn(Cc2cccc(F)c2)cc1Cl
InChIInChI=1S/C14H11ClFN3O2/c15-11-8-18(7-9-2-1-3-10(16)6-9)17-14(11)19-12(20)4-5-13(19)21/h1-3,6,8H,4-5,7H2
InChIKeyIJIXHHKYZRRHKB-UHFFFAOYSA-N
MW307.71 g/mol
LogP2.38
Rot. Bonds3

About 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione

1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione (PubChem CID 19585699) has the molecular formula C14H11ClFN3O2 and a molecular weight of 307.71 g/mol. Its IUPAC name is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione
PubChem CID19585699
Molecular FormulaC14H11ClFN3O2
Molecular Weight307.71 g/mol
Exact Mass307.05
IUPAC Name1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nn(Cc2cccc(F)c2)cc1Cl
InChIInChI=1S/C14H11ClFN3O2/c15-11-8-18(7-9-2-1-3-10(16)6-9)17-14(11)19-12(20)4-5-13(19)21/h1-3,6,8H,4-5,7H2
InChIKeyIJIXHHKYZRRHKB-UHFFFAOYSA-N
XLogP2.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-{4-Chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl}azolidine-2,5-dione
CID 19585658
1-[4-Chloro-1-benzylpyrazol-3-yl]azolidine-2,5-dione
CID 19585685
1-[4-Chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione
CID 19585700
1-{4-Chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl}azolidine-2,5-dion e
CID 19585738
4-[[4-Chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid
CID 39853514
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methoxyacetamide
CID 39891168
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-sulfanylpropanamide
CID 177681253
2-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 71834360
(3aR,7aS)-2-[4-chloro-1-(4-fluorobenzyl)-1H-pyrazol-3-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 17023546
(3aR,7aS)-2-[4-chloro-1-(3-fluorobenzyl)-1H-pyrazol-3-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 17023555
(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzyl)-1H-pyrazol-3-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 17023585
(3aR,7aS)-2-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 17023624

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione (CID 19585699) is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1nn(Cc2cccc(F)c2)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione?
The InChIKey is IJIXHHKYZRRHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2/c15-11-8-18(7-9-2-1-3-10(16)6-9)17-14(11)19-12(20)4-5-13(19)21/h1-3,6,8H,4-5,7H2.
What are the key properties of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione?
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione has a molecular weight of 307.71 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 19585699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).