[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone

C17H23N5O — CID 136587775

IUPAC[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone
SMILESCc1cnn(-c2c(C(=O)N3C[C@H]4CCC[C@H]4C3)c(C)nn2C)c1
InChIInChI=1S/C17H23N5O/c1-11-7-18-22(8-11)16-15(12(2)19-20(16)3)17(23)21-9-13-5-4-6-14(13)10-21/h7-8,13-14H,4-6,9-10H2,1-3H3/t13-,14+
InChIKeyPJIWZNYCPKGLRQ-OKILXGFUSA-N
MW313.40 g/mol
LogP2.09
Rot. Bonds2

About [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone

[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone (PubChem CID 136587775) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone
PubChem CID136587775
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone
SMILESCc1cnn(-c2c(C(=O)N3C[C@H]4CCC[C@H]4C3)c(C)nn2C)c1
InChIInChI=1S/C17H23N5O/c1-11-7-18-22(8-11)16-15(12(2)19-20(16)3)17(23)21-9-13-5-4-6-14(13)10-21/h7-8,13-14H,4-6,9-10H2,1-3H3/t13-,14+
InChIKeyPJIWZNYCPKGLRQ-OKILXGFUSA-N
XLogP2.09
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone?
The IUPAC name of [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone (CID 136587775) is [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone?
The canonical SMILES for [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone is Cc1cnn(-c2c(C(=O)N3C[C@H]4CCC[C@H]4C3)c(C)nn2C)c1.
What is the InChIKey of [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone?
The InChIKey is PJIWZNYCPKGLRQ-OKILXGFUSA-N. The full InChI is InChI=1S/C17H23N5O/c1-11-7-18-22(8-11)16-15(12(2)19-20(16)3)17(23)21-9-13-5-4-6-14(13)10-21/h7-8,13-14H,4-6,9-10H2,1-3H3/t13-,14+.
What are the key properties of [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone?
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,3-dimethyl-5-(4-methylpyrazol-1-yl)pyrazol-4-yl]methanone is sourced from PubChem (CID 136587775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).