3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide

C22H21ClN4O3 — CID 46977673

IUPAC3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2CNC(=O)C2(C)CC(c3ccccc3Cl)=NO2)cc1
InChIInChI=1S/C22H21ClN4O3/c1-22(11-19(27-30-22)17-5-3-4-6-18(17)23)21(28)24-12-15-13-25-26-20(15)14-7-9-16(29-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyKMVGJJSWRBHBKT-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.94
Rot. Bonds6

About 3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide

3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide (PubChem CID 46977673) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide
PubChem CID46977673
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2CNC(=O)C2(C)CC(c3ccccc3Cl)=NO2)cc1
InChIInChI=1S/C22H21ClN4O3/c1-22(11-19(27-30-22)17-5-3-4-6-18(17)23)21(28)24-12-15-13-25-26-20(15)14-7-9-16(29-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyKMVGJJSWRBHBKT-UHFFFAOYSA-N
XLogP3.94
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 97465509
3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide
CID 46951655
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 122560013
3-(2-chlorophenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4H-1,2-oxazole-5-carboxamide
CID 91946065
3-(2-fluorophenyl)-N-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 91945847
(5R)-3-(2-methoxyphenyl)-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide
CID 97465817
2-(4-methoxyphenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 17450711
3-(2-chlorophenyl)-N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 46951654
(5R)-3-(2-methoxyphenyl)-5-methyl-N-prop-2-enyl-4H-1,2-oxazole-5-carboxamide
CID 97465838
(5S)-3-(2-chlorophenyl)-N,N-diethyl-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 97465601
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
CID 118795212
N-[2-(dimethylamino)-2-oxoethyl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 91946284

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide (CID 46977673) is 3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide is COc1ccc(-c2[nH]ncc2CNC(=O)C2(C)CC(c3ccccc3Cl)=NO2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The InChIKey is KMVGJJSWRBHBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-22(11-19(27-30-22)17-5-3-4-6-18(17)23)21(28)24-12-15-13-25-26-20(15)14-7-9-16(29-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-methyl-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46977673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).