(3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine

C17H21ClN4O — CID 166315084

IUPAC(3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine
SMILESN[C@@]12CCOC[C@@H]1CN(Cc1cnn(-c3ccc(Cl)cc3)c1)C2
InChIInChI=1S/C17H21ClN4O/c18-15-1-3-16(4-2-15)22-9-13(7-20-22)8-21-10-14-11-23-6-5-17(14,19)12-21/h1-4,7,9,14H,5-6,8,10-12,19H2/t14-,17+/m0/s1
InChIKeyRLFIGNGKBILAMD-WMLDXEAASA-N
MW332.84 g/mol
LogP2.08
Rot. Bonds3

About (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine

(3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine (PubChem CID 166315084) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine
PubChem CID166315084
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine
SMILESN[C@@]12CCOC[C@@H]1CN(Cc1cnn(-c3ccc(Cl)cc3)c1)C2
InChIInChI=1S/C17H21ClN4O/c18-15-1-3-16(4-2-15)22-9-13(7-20-22)8-21-10-14-11-23-6-5-17(14,19)12-21/h1-4,7,9,14H,5-6,8,10-12,19H2/t14-,17+/m0/s1
InChIKeyRLFIGNGKBILAMD-WMLDXEAASA-N
XLogP2.08
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine?
The IUPAC name of (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine (CID 166315084) is (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine.
What is the SMILES notation for (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine?
The canonical SMILES for (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine is N[C@@]12CCOC[C@@H]1CN(Cc1cnn(-c3ccc(Cl)cc3)c1)C2.
What is the InChIKey of (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine?
The InChIKey is RLFIGNGKBILAMD-WMLDXEAASA-N. The full InChI is InChI=1S/C17H21ClN4O/c18-15-1-3-16(4-2-15)22-9-13(7-20-22)8-21-10-14-11-23-6-5-17(14,19)12-21/h1-4,7,9,14H,5-6,8,10-12,19H2/t14-,17+/m0/s1.
What are the key properties of (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine?
(3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine has a molecular weight of 332.84 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-amine is sourced from PubChem (CID 166315084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).