(3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide

C19H22N4O4 — CID 95211608

IUPAC(3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(C(=O)c2cc(COc3cccc(C(C)=O)c3)[nH]n2)C1
InChIInChI=1S/C19H22N4O4/c1-12(24)13-4-3-5-16(8-13)27-11-15-9-17(22-21-15)19(26)23-7-6-14(10-23)18(25)20-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,20,25)(H,21,22)/t14-/m0/s1
InChIKeyBHYBPFIFIVDTRJ-AWEZNQCLSA-N
MW370.41 g/mol
LogP1.40
Rot. Bonds6

About (3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 95211608) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
PubChem CID95211608
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(C(=O)c2cc(COc3cccc(C(C)=O)c3)[nH]n2)C1
InChIInChI=1S/C19H22N4O4/c1-12(24)13-4-3-5-16(8-13)27-11-15-9-17(22-21-15)19(26)23-7-6-14(10-23)18(25)20-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,20,25)(H,21,22)/t14-/m0/s1
InChIKeyBHYBPFIFIVDTRJ-AWEZNQCLSA-N
XLogP1.40
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[3-(thiomorpholine-4-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
CID 42520699
1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
CID 45200993
N-[1-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 56745555
[5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-(3-methoxypiperidin-1-yl)methanone
CID 45191198
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
CID 56856200
5-[(3-acetylphenoxy)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 42194211
5-[(3-acetylphenoxy)methyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1H-pyrazole-3-carboxamide
CID 56745437
[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
CID 95219998
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 56748579
ethyl 4-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 42591314
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 56749784
N-ethyl-1-[3-(2-phenylethoxy)benzoyl]pyrrolidine-3-carboxamide
CID 131901390

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide (CID 95211608) is (3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@H]1CCN(C(=O)c2cc(COc3cccc(C(C)=O)c3)[nH]n2)C1.
What is the InChIKey of (3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is BHYBPFIFIVDTRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-12(24)13-4-3-5-16(8-13)27-11-15-9-17(22-21-15)19(26)23-7-6-14(10-23)18(25)20-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,20,25)(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide?
(3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[(3-acetylphenoxy)methyl]-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 95211608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).