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

C18H17ClFN3O2 — CID 17023585

IUPAC(3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccn(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H17ClFN3O2/c19-15-9-12(20)6-5-11(15)10-22-8-7-16(21-22)23-17(24)13-3-1-2-4-14(13)18(23)25/h5-9,13-14H,1-4,10H2/t13-,14+
InChIKeyQHJWTFUZSMUPOH-OKILXGFUSA-N
MW361.80 g/mol
LogP3.40
Rot. Bonds3

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

(3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 17023585) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is (3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID17023585
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Name(3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccn(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H17ClFN3O2/c19-15-9-12(20)6-5-11(15)10-22-8-7-16(21-22)23-17(24)13-3-1-2-4-14(13)18(23)25/h5-9,13-14H,1-4,10H2/t13-,14+
InChIKeyQHJWTFUZSMUPOH-OKILXGFUSA-N
XLogP3.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.40
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-(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
N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-6-oxo-2-propyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 135636383
2-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 71834360
(3aS,4R,7S,7aR)-2-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51420933
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-(1-{[4-iodo-2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 66770874
2-[2-[(2-Chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]isoindole-1,3-dione
CID 67281237

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 17023585) is (3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[1-[(2-chloro-4-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)N1c1ccn(Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of (3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QHJWTFUZSMUPOH-OKILXGFUSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c19-15-9-12(20)6-5-11(15)10-22-8-7-16(21-22)23-17(24)13-3-1-2-4-14(13)18(23)25/h5-9,13-14H,1-4,10H2/t13-,14+.
What are the key properties of (3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 361.80 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 17023585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).