[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone

C12H18F2N4O — CID 72897445

IUPAC[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
SMILESCCC[C@H]1CN(C(=O)c2ccn(C(F)F)n2)C[C@@H]1N
InChIInChI=1S/C12H18F2N4O/c1-2-3-8-6-17(7-9(8)15)11(19)10-4-5-18(16-10)12(13)14/h4-5,8-9,12H,2-3,6-7,15H2,1H3/t8-,9-/m0/s1
InChIKeyDMNGGPUMDNHATM-IUCAKERBSA-N
MW272.30 g/mol
LogP1.48
Rot. Bonds4

About [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone

[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone (PubChem CID 72897445) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
PubChem CID72897445
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
SMILESCCC[C@H]1CN(C(=O)c2ccn(C(F)F)n2)C[C@@H]1N
InChIInChI=1S/C12H18F2N4O/c1-2-3-8-6-17(7-9(8)15)11(19)10-4-5-18(16-10)12(13)14/h4-5,8-9,12H,2-3,6-7,15H2,1H3/t8-,9-/m0/s1
InChIKeyDMNGGPUMDNHATM-IUCAKERBSA-N
XLogP1.48
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone (CID 72897445) is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone is CCC[C@H]1CN(C(=O)c2ccn(C(F)F)n2)C[C@@H]1N.
What is the InChIKey of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is DMNGGPUMDNHATM-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-2-3-8-6-17(7-9(8)15)11(19)10-4-5-18(16-10)12(13)14/h4-5,8-9,12H,2-3,6-7,15H2,1H3/t8-,9-/m0/s1.
What are the key properties of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 272.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 72897445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).