3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide

C21H16ClFN4O2 — CID 1245960

IUPAC3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H16ClFN4O2/c1-13-18(20(26-29-13)19-16(22)7-3-8-17(19)23)21(28)25-15-6-2-5-14(11-15)12-27-10-4-9-24-27/h2-11H,12H2,1H3,(H,25,28)
InChIKeyXUHDVWLWBRKMMN-UHFFFAOYSA-N
MW410.84 g/mol
LogP4.94
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 1245960) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
PubChem CID1245960
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H16ClFN4O2/c1-13-18(20(26-29-13)19-16(22)7-3-8-17(19)23)21(28)25-15-6-2-5-14(11-15)12-27-10-4-9-24-27/h2-11H,12H2,1H3,(H,25,28)
InChIKeyXUHDVWLWBRKMMN-UHFFFAOYSA-N
XLogP4.94
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-5-methyl-4-(1H-pyrazol-1-ylcarbonyl)isoxazole
CID 674657
3-(2-chlorophenyl)-5-methyl-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-4-carboxamide
CID 3241026
3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid N'-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-hydrazide
CID 540178
5-methyl-3-phenyl-4-(1H-pyrazol-1-ylcarbonyl)isoxazole
CID 757862
3-(2,6-dichlorophenyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-methyl-4-isoxazolecarboxamide
CID 1225522
N-(1-benzylpyrazol-4-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4451622
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 3237644
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5307340
N-[3-(N-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}ethanehydrazonoyl)phenyl]acetamide
CID 5432420
N-[3-(N-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}ethanehydrazonoyl)phenyl]-2-methylpropanamide
CID 9618035
3-(2-chlorophenyl)-5-(5-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 24894145
3-(2-chloro-3-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 44580092

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide (CID 1245960) is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(Cn2cccn2)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide?
The InChIKey is XUHDVWLWBRKMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-13-18(20(26-29-13)19-16(22)7-3-8-17(19)23)21(28)25-15-6-2-5-14(11-15)12-27-10-4-9-24-27/h2-11H,12H2,1H3,(H,25,28).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 410.84 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1245960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).