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

C9H14FN4O+ — CID 167407481

IUPAC(2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide
SMILESCn1cc(NC(=O)[C@@H]2C[C@@H](F)C[NH2+]2)cn1
InChIInChI=1S/C9H13FN4O/c1-14-5-7(4-12-14)13-9(15)8-2-6(10)3-11-8/h4-6,8,11H,2-3H2,1H3,(H,13,15)/p+1/t6-,8+/m1/s1
InChIKeyFRZPKALTGVBKIL-SVRRBLITSA-O
MW213.24 g/mol
LogP-0.97
Rot. Bonds2

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

(2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 167407481) has the molecular formula C9H14FN4O+ and a molecular weight of 213.24 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide
PubChem CID167407481
Molecular FormulaC9H14FN4O+
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name(2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide
SMILESCn1cc(NC(=O)[C@@H]2C[C@@H](F)C[NH2+]2)cn1
InChIInChI=1S/C9H13FN4O/c1-14-5-7(4-12-14)13-9(15)8-2-6(10)3-11-8/h4-6,8,11H,2-3H2,1H3,(H,13,15)/p+1/t6-,8+/m1/s1
InChIKeyFRZPKALTGVBKIL-SVRRBLITSA-O
XLogP-0.97
TPSA63.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.97
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-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide (CID 167407481) is (2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide is Cn1cc(NC(=O)[C@@H]2C[C@@H](F)C[NH2+]2)cn1.
What is the InChIKey of (2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is FRZPKALTGVBKIL-SVRRBLITSA-O. The full InChI is InChI=1S/C9H13FN4O/c1-14-5-7(4-12-14)13-9(15)8-2-6(10)3-11-8/h4-6,8,11H,2-3H2,1H3,(H,13,15)/p+1/t6-,8+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide?
(2S,4R)-4-fluoro-N-(1-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 213.24 g/mol, XLogP of -0.97, 2 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-methylpyrazol-4-yl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 167407481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).