(2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide

C11H18FN4O+ — CID 167407453

IUPAC(2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide
SMILESCC(C)n1cc(NC(=O)[C@@H]2C[C@@H](F)C[NH2+]2)cn1
InChIInChI=1S/C11H17FN4O/c1-7(2)16-6-9(5-14-16)15-11(17)10-3-8(12)4-13-10/h5-8,10,13H,3-4H2,1-2H3,(H,15,17)/p+1/t8-,10+/m1/s1
InChIKeyHIYUFXFWIVKPBM-SCZZXKLOSA-O
MW241.29 g/mol
LogP0.08
Rot. Bonds3

About (2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide

(2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 167407453) has the molecular formula C11H18FN4O+ and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide
PubChem CID167407453
Molecular FormulaC11H18FN4O+
Molecular Weight241.29 g/mol
Exact Mass241.15
IUPAC Name(2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide
SMILESCC(C)n1cc(NC(=O)[C@@H]2C[C@@H](F)C[NH2+]2)cn1
InChIInChI=1S/C11H17FN4O/c1-7(2)16-6-9(5-14-16)15-11(17)10-3-8(12)4-13-10/h5-8,10,13H,3-4H2,1-2H3,(H,15,17)/p+1/t8-,10+/m1/s1
InChIKeyHIYUFXFWIVKPBM-SCZZXKLOSA-O
XLogP0.08
TPSA63.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide (CID 167407453) is (2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide is CC(C)n1cc(NC(=O)[C@@H]2C[C@@H](F)C[NH2+]2)cn1.
What is the InChIKey of (2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is HIYUFXFWIVKPBM-SCZZXKLOSA-O. The full InChI is InChI=1S/C11H17FN4O/c1-7(2)16-6-9(5-14-16)15-11(17)10-3-8(12)4-13-10/h5-8,10,13H,3-4H2,1-2H3,(H,15,17)/p+1/t8-,10+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide?
(2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 241.29 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 167407453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).