N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C16H17ClN4O3 — CID 95156596

IUPACN'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESO=C(NC[C@H]1CCCO1)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C16H17ClN4O3/c17-13-9-11(4-5-14(13)21-7-2-6-19-21)20-16(23)15(22)18-10-12-3-1-8-24-12/h2,4-7,9,12H,1,3,8,10H2,(H,18,22)(H,20,23)/t12-/m1/s1
InChIKeyLYUVAUXQQQEXJG-GFCCVEGCSA-N
MW348.79 g/mol
LogP1.76
Rot. Bonds4

About N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 95156596) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID95156596
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC NameN'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESO=C(NC[C@H]1CCCO1)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C16H17ClN4O3/c17-13-9-11(4-5-14(13)21-7-2-6-19-21)20-16(23)15(22)18-10-12-3-1-8-24-12/h2,4-7,9,12H,1,3,8,10H2,(H,18,22)(H,20,23)/t12-/m1/s1
InChIKeyLYUVAUXQQQEXJG-GFCCVEGCSA-N
XLogP1.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7256111
N-[[(2R)-oxolan-2-yl]methyl]-N'-pyridin-4-yloxamide
CID 41453086
1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95615000
N-(oxolan-2-ylmethyl)-N'-phenyloxamide
CID 3114289
N'-(4-acetamidophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7379139
1-[(3-chloro-4-pyrazol-1-ylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122078984
N'-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2274084
N'-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7585533
N-[[(2S)-oxolan-2-yl]methyl]-6-pyrazol-1-ylpyridazine-3-carboxamide
CID 95985471
N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41453015
N-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119670892
3-amino-N-(3-chloro-4-pyrazol-1-ylphenyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119771619

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 95156596) is N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide is O=C(NC[C@H]1CCCO1)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is LYUVAUXQQQEXJG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c17-13-9-11(4-5-14(13)21-7-2-6-19-21)20-16(23)15(22)18-10-12-3-1-8-24-12/h2,4-7,9,12H,1,3,8,10H2,(H,18,22)(H,20,23)/t12-/m1/s1.
What are the key properties of N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 348.79 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-pyrazol-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 95156596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).