(4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H25ClN4O3 — CID 70722281

IUPAC(4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2c(Cl)cnn2C)C[C@@H]1CO
InChIInChI=1S/C15H25ClN4O3/c1-3-19(4-5-21)7-11-8-20(9-12(11)10-22)15(23)14-13(16)6-17-18(14)2/h6,11-12,21-22H,3-5,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyXYLHHIBNCPPJQG-VXGBXAGGSA-N
MW344.84 g/mol
LogP0.07
Rot. Bonds7

About (4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70722281) has the molecular formula C15H25ClN4O3 and a molecular weight of 344.84 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70722281
Molecular FormulaC15H25ClN4O3
Molecular Weight344.84 g/mol
Exact Mass344.16
IUPAC Name(4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2c(Cl)cnn2C)C[C@@H]1CO
InChIInChI=1S/C15H25ClN4O3/c1-3-19(4-5-21)7-11-8-20(9-12(11)10-22)15(23)14-13(16)6-17-18(14)2/h6,11-12,21-22H,3-5,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyXYLHHIBNCPPJQG-VXGBXAGGSA-N
XLogP0.07
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70722281) is (4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCN(CCO)C[C@@H]1CN(C(=O)c2c(Cl)cnn2C)C[C@@H]1CO.
What is the InChIKey of (4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XYLHHIBNCPPJQG-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H25ClN4O3/c1-3-19(4-5-21)7-11-8-20(9-12(11)10-22)15(23)14-13(16)6-17-18(14)2/h6,11-12,21-22H,3-5,7-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 344.84 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70722281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).