(3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H16Cl2FN3O2 — CID 17024141

IUPAC(3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C18H16Cl2FN3O2/c19-13-6-3-7-15(21)12(13)8-23-9-14(20)16(22-23)24-17(25)10-4-1-2-5-11(10)18(24)26/h3,6-7,9-11H,1-2,4-5,8H2/t10-,11+
InChIKeyPYOLCATZQRWNBU-PHIMTYICSA-N
MW396.25 g/mol
LogP4.06
Rot. Bonds3

About (3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 17024141) has the molecular formula C18H16Cl2FN3O2 and a molecular weight of 396.25 g/mol. Its IUPAC name is (3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID17024141
Molecular FormulaC18H16Cl2FN3O2
Molecular Weight396.25 g/mol
Exact Mass395.06
IUPAC Name(3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C18H16Cl2FN3O2/c19-13-6-3-7-15(21)12(13)8-23-9-14(20)16(22-23)24-17(25)10-4-1-2-5-11(10)18(24)26/h3,6-7,9-11H,1-2,4-5,8H2/t10-,11+
InChIKeyPYOLCATZQRWNBU-PHIMTYICSA-N
XLogP4.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.06
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

(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 134808777
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-(3-fluorobenzyl)-1H-pyrazol-3-yl]pyrrolidine-2,5-dione
CID 19585699
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
2-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 71834360
2-{1-[(3-chloro-2-fluorophenyl)methyl]-1H-pyrazol-3-yl}-1H-isoindole-1,3(2H)-dione
CID 66752075
2-(1-{[4-chloro-2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 66770721
2-[2-[(3-Chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione
CID 123659577
4-chloro-2-[1-(difluoromethyl)pyrazol-3-yl]-3H-isoindol-1-one
CID 172227903
(5R)-1-[1-(2-chloro-5-fluorophenyl)ethyl]-5,7-dimethyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 178721713

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 17024141) is (3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Cl.
What is the InChIKey of (3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PYOLCATZQRWNBU-PHIMTYICSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O2/c19-13-6-3-7-15(21)12(13)8-23-9-14(20)16(22-23)24-17(25)10-4-1-2-5-11(10)18(24)26/h3,6-7,9-11H,1-2,4-5,8H2/t10-,11+.
What are the key properties of (3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 396.25 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 17024141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).