[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone

C12H15F2N3O — CID 126451385

IUPAC[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone
SMILESCCC[C@@H]1C=CCN1C(=O)c1cc(C(F)F)[nH]n1
InChIInChI=1S/C12H15F2N3O/c1-2-4-8-5-3-6-17(8)12(18)10-7-9(11(13)14)15-16-10/h3,5,7-8,11H,2,4,6H2,1H3,(H,15,16)/t8-/m1/s1
InChIKeyFZPBKNUPPCWZSP-MRVPVSSYSA-N
MW255.27 g/mol
LogP2.53
Rot. Bonds4

About [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone

[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone (PubChem CID 126451385) has the molecular formula C12H15F2N3O and a molecular weight of 255.27 g/mol. Its IUPAC name is [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone
PubChem CID126451385
Molecular FormulaC12H15F2N3O
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone
SMILESCCC[C@@H]1C=CCN1C(=O)c1cc(C(F)F)[nH]n1
InChIInChI=1S/C12H15F2N3O/c1-2-4-8-5-3-6-17(8)12(18)10-7-9(11(13)14)15-16-10/h3,5,7-8,11H,2,4,6H2,1H3,(H,15,16)/t8-/m1/s1
InChIKeyFZPBKNUPPCWZSP-MRVPVSSYSA-N
XLogP2.53
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone (CID 126451385) is [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone is CCC[C@@H]1C=CCN1C(=O)c1cc(C(F)F)[nH]n1.
What is the InChIKey of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone?
The InChIKey is FZPBKNUPPCWZSP-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15F2N3O/c1-2-4-8-5-3-6-17(8)12(18)10-7-9(11(13)14)15-16-10/h3,5,7-8,11H,2,4,6H2,1H3,(H,15,16)/t8-/m1/s1.
What are the key properties of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone?
[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone has a molecular weight of 255.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 126451385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).