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

C18H18FN3O2 — CID 17023624

IUPAC(3aR,7aS)-2-[1-[(2-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(Cc2ccccc2F)n1
InChIInChI=1S/C18H18FN3O2/c19-15-8-4-1-5-12(15)11-21-10-9-16(20-21)22-17(23)13-6-2-3-7-14(13)18(22)24/h1,4-5,8-10,13-14H,2-3,6-7,11H2/t13-,14+
InChIKeyLVCBDHWDWKSYJS-OKILXGFUSA-N
MW327.36 g/mol
LogP2.75
Rot. Bonds3

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

(3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 17023624) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID17023624
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name(3aR,7aS)-2-[1-[(2-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(Cc2ccccc2F)n1
InChIInChI=1S/C18H18FN3O2/c19-15-8-4-1-5-12(15)11-21-10-9-16(20-21)22-17(23)13-6-2-3-7-14(13)18(22)24/h1,4-5,8-10,13-14H,2-3,6-7,11H2/t13-,14+
InChIKeyLVCBDHWDWKSYJS-OKILXGFUSA-N
XLogP2.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.75
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

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 118560592
N-(1-benzyl-1H-pyrazol-3-yl)-2-phenylacetamide
CID 6458316
N-(1-benzylpyrazol-3-yl)-2-(2-methylphenyl)acetamide
CID 145973704
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 134809377
2-(1-Methyl-1H-pyrazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 614806
N-(2-benzylpyrazol-3-yl)-2-(2-fluorophenyl)acetamide
CID 7589844
N-(1-methylpyrazol-3-yl)-2,2-diphenylacetamide
CID 7614461
(3aR,7aS)-2-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 17023597
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
2-(3-fluorophenyl)-1-[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 134809978
2-(1-methyl-1H-pyrazol-5-yl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 2808763

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 17023624) is (3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-[(2-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(Cc2ccccc2F)n1.
What is the InChIKey of (3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LVCBDHWDWKSYJS-OKILXGFUSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-15-8-4-1-5-12(15)11-21-10-9-16(20-21)22-17(23)13-6-2-3-7-14(13)18(22)24/h1,4-5,8-10,13-14H,2-3,6-7,11H2/t13-,14+.
What are the key properties of (3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 327.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 17023624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).