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

C14H15F2N5O2 — CID 135087209

IUPAC[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(C(F)F)[nH]n1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C14H15F2N5O2/c15-13(16)10-4-11(20-19-10)14(23)21-6-8(12(22)7-21)3-9-5-17-1-2-18-9/h1-2,4-5,8,12-13,22H,3,6-7H2,(H,19,20)/t8-,12-/m1/s1
InChIKeyUMFUQSQNHHZAQX-PRHODGIISA-N
MW323.30 g/mol
LogP0.81
Rot. Bonds4

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

[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 135087209) has the molecular formula C14H15F2N5O2 and a molecular weight of 323.30 g/mol. Its IUPAC name is [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID135087209
Molecular FormulaC14H15F2N5O2
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Name[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(C(F)F)[nH]n1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C14H15F2N5O2/c15-13(16)10-4-11(20-19-10)14(23)21-6-8(12(22)7-21)3-9-5-17-1-2-18-9/h1-2,4-5,8,12-13,22H,3,6-7H2,(H,19,20)/t8-,12-/m1/s1
InChIKeyUMFUQSQNHHZAQX-PRHODGIISA-N
XLogP0.81
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 135087209) is [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(C(F)F)[nH]n1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UMFUQSQNHHZAQX-PRHODGIISA-N. The full InChI is InChI=1S/C14H15F2N5O2/c15-13(16)10-4-11(20-19-10)14(23)21-6-8(12(22)7-21)3-9-5-17-1-2-18-9/h1-2,4-5,8,12-13,22H,3,6-7H2,(H,19,20)/t8-,12-/m1/s1.
What are the key properties of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
[5-(difluoromethyl)-1H-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 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135087209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).