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

C18H12Cl2N4O2S — CID 3238148

IUPACN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2cccs2)on1
InChIInChI=1S/C18H12Cl2N4O2S/c19-12-4-3-11(14(20)6-12)9-24-10-13(8-21-24)22-18(25)15-7-16(26-23-15)17-2-1-5-27-17/h1-8,10H,9H2,(H,22,25)
InChIKeyWBERBCATLAGNRF-UHFFFAOYSA-N
MW419.29 g/mol
LogP5.21
Rot. Bonds5

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

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 3238148) has the molecular formula C18H12Cl2N4O2S and a molecular weight of 419.29 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID3238148
Molecular FormulaC18H12Cl2N4O2S
Molecular Weight419.29 g/mol
Exact Mass418.01
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2cccs2)on1
InChIInChI=1S/C18H12Cl2N4O2S/c19-12-4-3-11(14(20)6-12)9-24-10-13(8-21-24)22-18(25)15-7-16(26-23-15)17-2-1-5-27-17/h1-8,10H,9H2,(H,22,25)
InChIKeyWBERBCATLAGNRF-UHFFFAOYSA-N
XLogP5.21
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,4-dichlorobenzyl)-1H-pyrazol-4-yl]-5-methylisoxazole-3-carboxamide
CID 3238132
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indazole-3-carboxamide
CID 11283099
2-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 91322746
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-5-thien-2-ylisoxazole-3-carboxamide
CID 3239898
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5307340
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 168286183
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1,2-thiazol-5-yl)-1,2-oxazole-3-carboxamide
CID 146220560
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 147045813
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 147438760
5-(4-chlorophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-3-isoxazolecarboxamide
CID 15988876
N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-5-thien-2-ylisoxazole-3-carboxamide
CID 3236204
N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-5-thien-2-ylisoxazole-3-carboxamide
CID 3236539

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 3238148) is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2cccs2)on1.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is WBERBCATLAGNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O2S/c19-12-4-3-11(14(20)6-12)9-24-10-13(8-21-24)22-18(25)15-7-16(26-23-15)17-2-1-5-27-17/h1-8,10H,9H2,(H,22,25).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 419.29 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3238148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).