(5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H22N4O2 — CID 42169806

IUPAC(5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(C)cc1CNC(=O)[C@H]1CC(Cc2cccc3ccccc23)=NO1
InChIInChI=1S/C21H22N4O2/c1-14-17(13-25(2)23-14)12-22-21(26)20-11-18(24-27-20)10-16-8-5-7-15-6-3-4-9-19(15)16/h3-9,13,20H,10-12H2,1-2H3,(H,22,26)/t20-/m1/s1
InChIKeyDWKJWKCBTVPRMS-HXUWFJFHSA-N
MW362.43 g/mol
LogP2.89
Rot. Bonds5

About (5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42169806) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42169806
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(C)cc1CNC(=O)[C@H]1CC(Cc2cccc3ccccc23)=NO1
InChIInChI=1S/C21H22N4O2/c1-14-17(13-25(2)23-14)12-22-21(26)20-11-18(24-27-20)10-16-8-5-7-15-6-3-4-9-19(15)16/h3-9,13,20H,10-12H2,1-2H3,(H,22,26)/t20-/m1/s1
InChIKeyDWKJWKCBTVPRMS-HXUWFJFHSA-N
XLogP2.89
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluorophenyl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118754931
(5S)-3-(naphthalen-1-ylmethyl)-N-(oxan-4-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26350532
(5R)-3-[(3-chlorophenyl)methyl]-N-[(2-methylphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42366800
(2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945620
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 19288393
2-(2-aminophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 112668170
(5R)-3-[(3-chlorophenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42500129
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylpiperazine-2-carboxamide
CID 112669965
2-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 112669565
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenoxyacetamide
CID 42352426
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-indazole-3-carboxamide
CID 115991487
(1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124717628

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42169806) is (5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nn(C)cc1CNC(=O)[C@H]1CC(Cc2cccc3ccccc23)=NO1.
What is the InChIKey of (5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is DWKJWKCBTVPRMS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-17(13-25(2)23-14)12-22-21(26)20-11-18(24-27-20)10-16-8-5-7-15-6-3-4-9-19(15)16/h3-9,13,20H,10-12H2,1-2H3,(H,22,26)/t20-/m1/s1.
What are the key properties of (5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42169806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).