N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C24H21Cl2FN4O3 — CID 19492790

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1noc(C)c1COc1ccccc1F
InChIInChI=1S/C24H21Cl2FN4O3/c1-13-22(14(2)31(29-13)11-16-8-9-18(25)19(26)10-16)28-24(32)23-17(15(3)34-30-23)12-33-21-7-5-4-6-20(21)27/h4-10H,11-12H2,1-3H3,(H,28,32)
InChIKeyXIBGCXVIXYAAGM-UHFFFAOYSA-N
MW503.36 g/mol
LogP6.12
Rot. Bonds7

About N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19492790) has the molecular formula C24H21Cl2FN4O3 and a molecular weight of 503.36 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19492790
Molecular FormulaC24H21Cl2FN4O3
Molecular Weight503.36 g/mol
Exact Mass502.10
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1noc(C)c1COc1ccccc1F
InChIInChI=1S/C24H21Cl2FN4O3/c1-13-22(14(2)31(29-13)11-16-8-9-18(25)19(26)10-16)28-24(32)23-17(15(3)34-30-23)12-33-21-7-5-4-6-20(21)27/h4-10H,11-12H2,1-3H3,(H,28,32)
InChIKeyXIBGCXVIXYAAGM-UHFFFAOYSA-N
XLogP6.12
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.36
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19443078
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443330
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19442921
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490255
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488198
4-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443567
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444227
4-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19483907
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19442901
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492523
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484160
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443431

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19492790) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1noc(C)c1COc1ccccc1F.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is XIBGCXVIXYAAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN4O3/c1-13-22(14(2)31(29-13)11-16-8-9-18(25)19(26)10-16)28-24(32)23-17(15(3)34-30-23)12-33-21-7-5-4-6-20(21)27/h4-10H,11-12H2,1-3H3,(H,28,32).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 503.36 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19492790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).