[1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

C14H15F2N5O2 — CID 135104914

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccn(C(F)F)n1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C14H15F2N5O2/c15-14(16)21-4-1-11(19-21)13(23)20-7-9(12(22)8-20)5-10-6-17-2-3-18-10/h1-4,6,9,12,14,22H,5,7-8H2/t9-,12-/m1/s1
InChIKeyGBUBJUFNPBHXFE-BXKDBHETSA-N
MW323.30 g/mol
LogP0.74
Rot. Bonds4

About [1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

[1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 135104914) has the molecular formula C14H15F2N5O2 and a molecular weight of 323.30 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID135104914
Molecular FormulaC14H15F2N5O2
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccn(C(F)F)n1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C14H15F2N5O2/c15-14(16)21-4-1-11(19-21)13(23)20-7-9(12(22)8-20)5-10-6-17-2-3-18-10/h1-4,6,9,12,14,22H,5,7-8H2/t9-,12-/m1/s1
InChIKeyGBUBJUFNPBHXFE-BXKDBHETSA-N
XLogP0.74
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 135104914) is [1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccn(C(F)F)n1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GBUBJUFNPBHXFE-BXKDBHETSA-N. The full InChI is InChI=1S/C14H15F2N5O2/c15-14(16)21-4-1-11(19-21)13(23)20-7-9(12(22)8-20)5-10-6-17-2-3-18-10/h1-4,6,9,12,14,22H,5,7-8H2/t9-,12-/m1/s1.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
[1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 323.30 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135104914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).