[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone

C16H16F2N4O — CID 128876674

IUPAC[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2ccc(F)cc2F)n1)N1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C16H16F2N4O/c17-11-1-2-14(12(18)7-11)22-6-4-13(20-22)16(23)21-5-3-10-8-19-9-15(10)21/h1-2,4,6-7,10,15,19H,3,5,8-9H2/t10-,15+/m1/s1
InChIKeyJKWDSKOBCQBLOP-BMIGLBTASA-N
MW318.33 g/mol
LogP1.58
Rot. Bonds2

About [(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone

[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone (PubChem CID 128876674) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is [(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone
PubChem CID128876674
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2ccc(F)cc2F)n1)N1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C16H16F2N4O/c17-11-1-2-14(12(18)7-11)22-6-4-13(20-22)16(23)21-5-3-10-8-19-9-15(10)21/h1-2,4,6-7,10,15,19H,3,5,8-9H2/t10-,15+/m1/s1
InChIKeyJKWDSKOBCQBLOP-BMIGLBTASA-N
XLogP1.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103120579
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluorophenyl)methanone
CID 124652211
(4-cyclopropylpiperazin-1-yl)-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone
CID 99822727
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107015770
[1-(2,4-difluorophenyl)pyrazol-3-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 126795965
2-[cyclopropyl-[1-(2,4-difluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 122067551
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-fluorophenyl)methanone
CID 43594596
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879068
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazin-2-one
CID 43594544
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 43594569
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dichlorophenyl)methanone
CID 43594594

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone (CID 128876674) is [(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone is O=C(c1ccn(-c2ccc(F)cc2F)n1)N1CC[C@@H]2CNC[C@@H]21.
What is the InChIKey of [(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is JKWDSKOBCQBLOP-BMIGLBTASA-N. The full InChI is InChI=1S/C16H16F2N4O/c17-11-1-2-14(12(18)7-11)22-6-4-13(20-22)16(23)21-5-3-10-8-19-9-15(10)21/h1-2,4,6-7,10,15,19H,3,5,8-9H2/t10-,15+/m1/s1.
What are the key properties of [(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone?
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 318.33 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 128876674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).