3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H17Cl2FN4O2 — CID 19491323

IUPAC3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)nn1Cc1ccccc1Cl
InChIInChI=1S/C21H17Cl2FN4O2/c1-12-9-19(26-28(12)11-13-5-2-3-6-14(13)22)25-21(29)18-10-17(27-30-18)20-15(23)7-4-8-16(20)24/h2-9,18H,10-11H2,1H3,(H,25,26,29)
InChIKeyPGYOQRRASCRAPB-UHFFFAOYSA-N
MW447.30 g/mol
LogP4.82
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491323) has the molecular formula C21H17Cl2FN4O2 and a molecular weight of 447.30 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491323
Molecular FormulaC21H17Cl2FN4O2
Molecular Weight447.30 g/mol
Exact Mass446.07
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)nn1Cc1ccccc1Cl
InChIInChI=1S/C21H17Cl2FN4O2/c1-12-9-19(26-28(12)11-13-5-2-3-6-14(13)22)25-21(29)18-10-17(27-30-18)20-15(23)7-4-8-16(20)24/h2-9,18H,10-11H2,1H3,(H,25,26,29)
InChIKeyPGYOQRRASCRAPB-UHFFFAOYSA-N
XLogP4.82
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491341
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491608
3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489476
3-(2-chloro-6-fluorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491366
3-(4-methoxyphenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491627
(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 28873932
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495725
(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51853826
(5R)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093553
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491280
3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158034

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491323) is 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)nn1Cc1ccccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PGYOQRRASCRAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2/c1-12-9-19(26-28(12)11-13-5-2-3-6-14(13)22)25-21(29)18-10-17(27-30-18)20-15(23)7-4-8-16(20)24/h2-9,18H,10-11H2,1H3,(H,25,26,29).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 447.30 g/mol, XLogP of 4.82, 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)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).