[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

C15H17F2N5O2 — CID 135091849

IUPAC[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCn1nc(C(F)F)cc1C(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C15H17F2N5O2/c1-21-12(5-11(20-21)14(16)17)15(24)22-7-9(13(23)8-22)4-10-6-18-2-3-19-10/h2-3,5-6,9,13-14,23H,4,7-8H2,1H3/t9-,13-/m1/s1
InChIKeyRXPIIOCPIWDYEP-NOZJJQNGSA-N
MW337.33 g/mol
LogP0.82
Rot. Bonds4

About [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 135091849) has the molecular formula C15H17F2N5O2 and a molecular weight of 337.33 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID135091849
Molecular FormulaC15H17F2N5O2
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC Name[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCn1nc(C(F)F)cc1C(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C15H17F2N5O2/c1-21-12(5-11(20-21)14(16)17)15(24)22-7-9(13(23)8-22)4-10-6-18-2-3-19-10/h2-3,5-6,9,13-14,23H,4,7-8H2,1H3/t9-,13-/m1/s1
InChIKeyRXPIIOCPIWDYEP-NOZJJQNGSA-N
XLogP0.82
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 135091849) is [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is Cn1nc(C(F)F)cc1C(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RXPIIOCPIWDYEP-NOZJJQNGSA-N. The full InChI is InChI=1S/C15H17F2N5O2/c1-21-12(5-11(20-21)14(16)17)15(24)22-7-9(13(23)8-22)4-10-6-18-2-3-19-10/h2-3,5-6,9,13-14,23H,4,7-8H2,1H3/t9-,13-/m1/s1.
What are the key properties of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 337.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135091849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).