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

C20H21ClFN3O2 — CID 17023697

IUPAC(3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H21ClFN3O2/c1-11-18(25-19(26)15-5-3-4-6-16(15)20(25)27)12(2)24(23-11)10-13-7-8-14(22)9-17(13)21/h7-9,15-16H,3-6,10H2,1-2H3/t15-,16+
InChIKeyLSDQIPRXFHPYGF-IYBDPMFKSA-N
MW389.86 g/mol
LogP4.02
Rot. Bonds3

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

(3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 17023697) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID17023697
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Name(3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H21ClFN3O2/c1-11-18(25-19(26)15-5-3-4-6-16(15)20(25)27)12(2)24(23-11)10-13-7-8-14(22)9-17(13)21/h7-9,15-16H,3-6,10H2,1-2H3/t15-,16+
InChIKeyLSDQIPRXFHPYGF-IYBDPMFKSA-N
XLogP4.02
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 17023697) is (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LSDQIPRXFHPYGF-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-11-18(25-19(26)15-5-3-4-6-16(15)20(25)27)12(2)24(23-11)10-13-7-8-14(22)9-17(13)21/h7-9,15-16H,3-6,10H2,1-2H3/t15-,16+.
What are the key properties of (3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 389.86 g/mol, XLogP of 4.02, 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-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 17023697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).