1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide

C12H16N4O2 — CID 139417661

IUPAC1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(C(=O)N2C[C@H]3CCC[C@H]3C2)c1
InChIInChI=1S/C12H16N4O2/c13-11(17)10-4-14-16(7-10)12(18)15-5-8-2-1-3-9(8)6-15/h4,7-9H,1-3,5-6H2,(H2,13,17)/t8-,9+
InChIKeyBRFMJZBQLUCUJL-DTORHVGOSA-N
MW248.29 g/mol
LogP0.68
Rot. Bonds1

About 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide

1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide (PubChem CID 139417661) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
PubChem CID139417661
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(C(=O)N2C[C@H]3CCC[C@H]3C2)c1
InChIInChI=1S/C12H16N4O2/c13-11(17)10-4-14-16(7-10)12(18)15-5-8-2-1-3-9(8)6-15/h4,7-9H,1-3,5-6H2,(H2,13,17)/t8-,9+
InChIKeyBRFMJZBQLUCUJL-DTORHVGOSA-N
XLogP0.68
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide (CID 139417661) is 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide is NC(=O)c1cnn(C(=O)N2C[C@H]3CCC[C@H]3C2)c1.
What is the InChIKey of 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
The InChIKey is BRFMJZBQLUCUJL-DTORHVGOSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-11(17)10-4-14-16(7-10)12(18)15-5-8-2-1-3-9(8)6-15/h4,7-9H,1-3,5-6H2,(H2,13,17)/t8-,9+.
What are the key properties of 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide has a molecular weight of 248.29 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139417661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).