3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide

C21H19ClN4O2 — CID 142429012

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
SMILESCc1nc2cc(N(C)C(=O)c3cccc(-n4nc(C)c(Cl)c4C)c3)ccc2o1
InChIInChI=1S/C21H19ClN4O2/c1-12-20(22)13(2)26(24-12)17-7-5-6-15(10-17)21(27)25(4)16-8-9-19-18(11-16)23-14(3)28-19/h5-11H,1-4H3
InChIKeyGPBPGBSKWBIGFW-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.87
Rot. Bonds3

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide (PubChem CID 142429012) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
PubChem CID142429012
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
SMILESCc1nc2cc(N(C)C(=O)c3cccc(-n4nc(C)c(Cl)c4C)c3)ccc2o1
InChIInChI=1S/C21H19ClN4O2/c1-12-20(22)13(2)26(24-12)17-7-5-6-15(10-17)21(27)25(4)16-8-9-19-18(11-16)23-14(3)28-19/h5-11H,1-4H3
InChIKeyGPBPGBSKWBIGFW-UHFFFAOYSA-N
XLogP4.87
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-methyl-N-phenylbenzamide
CID 142429119
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide
CID 135330856
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-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]benzamide
CID 142429085
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
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
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 135330853
N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-2-oxoacetamide
CID 115166115

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide (CID 142429012) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide is Cc1nc2cc(N(C)C(=O)c3cccc(-n4nc(C)c(Cl)c4C)c3)ccc2o1.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The InChIKey is GPBPGBSKWBIGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-12-20(22)13(2)26(24-12)17-7-5-6-15(10-17)21(27)25(4)16-8-9-19-18(11-16)23-14(3)28-19/h5-11H,1-4H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide has a molecular weight of 394.86 g/mol, XLogP of 4.87, 3 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-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide is sourced from PubChem (CID 142429012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).