(2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide

C18H23FN4O2 — CID 146102042

IUPAC(2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide
SMILESCn1nc(NC(=O)N2CC(C)(C)C[C@H]2CO)cc1-c1ccc(F)cc1
InChIInChI=1S/C18H23FN4O2/c1-18(2)9-14(10-24)23(11-18)17(25)20-16-8-15(22(3)21-16)12-4-6-13(19)7-5-12/h4-8,14,24H,9-11H2,1-3H3,(H,20,21,25)/t14-/m0/s1
InChIKeyRBRXQKKJHHBLRN-AWEZNQCLSA-N
MW346.41 g/mol
LogP2.85
Rot. Bonds3

About (2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide

(2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide (PubChem CID 146102042) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide
PubChem CID146102042
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide
SMILESCn1nc(NC(=O)N2CC(C)(C)C[C@H]2CO)cc1-c1ccc(F)cc1
InChIInChI=1S/C18H23FN4O2/c1-18(2)9-14(10-24)23(11-18)17(25)20-16-8-15(22(3)21-16)12-4-6-13(19)7-5-12/h4-8,14,24H,9-11H2,1-3H3,(H,20,21,25)/t14-/m0/s1
InChIKeyRBRXQKKJHHBLRN-AWEZNQCLSA-N
XLogP2.85
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide (CID 146102042) is (2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide is Cn1nc(NC(=O)N2CC(C)(C)C[C@H]2CO)cc1-c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide?
The InChIKey is RBRXQKKJHHBLRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-18(2)9-14(10-24)23(11-18)17(25)20-16-8-15(22(3)21-16)12-4-6-13(19)7-5-12/h4-8,14,24H,9-11H2,1-3H3,(H,20,21,25)/t14-/m0/s1.
What are the key properties of (2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide?
(2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 146102042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).