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

C20H17ClN4O3 — CID 3245923

IUPACN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIInChI=1S/C20H17ClN4O3/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-18(28-24-16)17-4-3-9-27-17/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyKHZLDWHTAKUWIY-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.70
Rot. Bonds5

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

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 3245923) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID3245923
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIInChI=1S/C20H17ClN4O3/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-18(28-24-16)17-4-3-9-27-17/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyKHZLDWHTAKUWIY-UHFFFAOYSA-N
XLogP4.70
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}[5-(3-methoxyphenyl)iso xazol-3-yl]carboxamide
CID 15988736
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-5-(2-furyl)isoxazole-3-carboxamide
CID 3237340
N-[1-[(4-fluorophenyl)methyl]-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide
CID 5082003
Ceapin-A7
CID 154730128
N-[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide
CID 3235585
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide
CID 3236272
5-(2-furyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-3-carboxamide
CID 3243785
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide
CID 3244386
5-(2-furyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]isoxazole-3-carboxamide
CID 16188019
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoxazole-3-carboxamide
CID 16190493
N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-5-(2-furyl)isoxazole-3-carboxamide
CID 15992311
N-[1-(3,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(2-furyl)isoxazole-3-carboxamide
CID 3237945

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (CID 3245923) is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is KHZLDWHTAKUWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-18(28-24-16)17-4-3-9-27-17/h3-10H,11H2,1-2H3,(H,22,26).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3245923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).