[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C19H25FN4O3 — CID 70733773

IUPAC[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2cc(-c3ccccc3F)n[nH]2)C[C@@H]1CO
InChIInChI=1S/C19H25FN4O3/c1-23(6-7-25)9-13-10-24(11-14(13)12-26)19(27)18-8-17(21-22-18)15-4-2-3-5-16(15)20/h2-5,8,13-14,25-26H,6-7,9-12H2,1H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyJNIBVUPKLFERSQ-ZIAGYGMSSA-N
MW376.43 g/mol
LogP0.82
Rot. Bonds7

About [3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70733773) has the molecular formula C19H25FN4O3 and a molecular weight of 376.43 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70733773
Molecular FormulaC19H25FN4O3
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2cc(-c3ccccc3F)n[nH]2)C[C@@H]1CO
InChIInChI=1S/C19H25FN4O3/c1-23(6-7-25)9-13-10-24(11-14(13)12-26)19(27)18-8-17(21-22-18)15-4-2-3-5-16(15)20/h2-5,8,13-14,25-26H,6-7,9-12H2,1H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyJNIBVUPKLFERSQ-ZIAGYGMSSA-N
XLogP0.82
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70733773) is [3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(CCO)C[C@@H]1CN(C(=O)c2cc(-c3ccccc3F)n[nH]2)C[C@@H]1CO.
What is the InChIKey of [3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JNIBVUPKLFERSQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H25FN4O3/c1-23(6-7-25)9-13-10-24(11-14(13)12-26)19(27)18-8-17(21-22-18)15-4-2-3-5-16(15)20/h2-5,8,13-14,25-26H,6-7,9-12H2,1H3,(H,21,22)/t13-,14-/m1/s1.
What are the key properties of [3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 376.43 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70733773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).