3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide

C22H21ClN4O2 — CID 135330856

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide
SMILESCCc1nc2ccc(N(C)C(=O)c3cccc(-n4nc(C)c(Cl)c4C)c3)cc2o1
InChIInChI=1S/C22H21ClN4O2/c1-5-20-24-18-10-9-16(12-19(18)29-20)26(4)22(28)15-7-6-8-17(11-15)27-14(3)21(23)13(2)25-27/h6-12H,5H2,1-4H3
InChIKeyXEUGNZNYOQIBAW-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.12
Rot. Bonds4

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide (PubChem CID 135330856) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide
PubChem CID135330856
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide
SMILESCCc1nc2ccc(N(C)C(=O)c3cccc(-n4nc(C)c(Cl)c4C)c3)cc2o1
InChIInChI=1S/C22H21ClN4O2/c1-5-20-24-18-10-9-16(12-19(18)29-20)26(4)22(28)15-7-6-8-17(11-15)27-14(3)21(23)13(2)25-27/h6-12H,5H2,1-4H3
InChIKeyXEUGNZNYOQIBAW-UHFFFAOYSA-N
XLogP5.12
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 142429012
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-phenylbenzamide
CID 142429119
N-(1,3-benzoxazol-5-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 135330958
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)-N-methylbenzamide
CID 142429020
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(6-methoxy-3-pyridinyl)-N-methylbenzamide
CID 135331470
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide
CID 158120747
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide
CID 158120749
tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 142429031
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 135330853
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]benzamide
CID 142429085
(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888431

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide (CID 135330856) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide is CCc1nc2ccc(N(C)C(=O)c3cccc(-n4nc(C)c(Cl)c4C)c3)cc2o1.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide?
The InChIKey is XEUGNZNYOQIBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-5-20-24-18-10-9-16(12-19(18)29-20)26(4)22(28)15-7-6-8-17(11-15)27-14(3)21(23)13(2)25-27/h6-12H,5H2,1-4H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide has a molecular weight of 408.89 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide is sourced from PubChem (CID 135330856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).