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

C16H18F2N4O2 — CID 135103841

IUPAC[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCn1nc(C(F)F)cc1C(=O)N1C[C@@H](Cc2ccncc2)[C@H](O)C1
InChIInChI=1S/C16H18F2N4O2/c1-21-13(7-12(20-21)15(17)18)16(24)22-8-11(14(23)9-22)6-10-2-4-19-5-3-10/h2-5,7,11,14-15,23H,6,8-9H2,1H3/t11-,14-/m1/s1
InChIKeyGLBTYOAKZIBXNS-BXUZGUMPSA-N
MW336.34 g/mol
LogP1.43
Rot. Bonds4

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

[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 135103841) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID135103841
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCn1nc(C(F)F)cc1C(=O)N1C[C@@H](Cc2ccncc2)[C@H](O)C1
InChIInChI=1S/C16H18F2N4O2/c1-21-13(7-12(20-21)15(17)18)16(24)22-8-11(14(23)9-22)6-10-2-4-19-5-3-10/h2-5,7,11,14-15,23H,6,8-9H2,1H3/t11-,14-/m1/s1
InChIKeyGLBTYOAKZIBXNS-BXUZGUMPSA-N
XLogP1.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone (CID 135103841) is [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone is Cn1nc(C(F)F)cc1C(=O)N1C[C@@H](Cc2ccncc2)[C@H](O)C1.
What is the InChIKey of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GLBTYOAKZIBXNS-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-21-13(7-12(20-21)15(17)18)16(24)22-8-11(14(23)9-22)6-10-2-4-19-5-3-10/h2-5,7,11,14-15,23H,6,8-9H2,1H3/t11-,14-/m1/s1.
What are the key properties of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 336.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135103841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).