N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C17H15ClFN5O4 — CID 19590090

IUPACN-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2c(C(=O)Nc3ccc(F)c(Cl)c3)noc2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15ClFN5O4/c1-8-16(24(26)27)9(2)23(21-8)7-12-10(3)28-22-15(12)17(25)20-11-4-5-14(19)13(18)6-11/h4-6H,7H2,1-3H3,(H,20,25)
InChIKeyQCJLVAQTRWEDTG-UHFFFAOYSA-N
MW407.79 g/mol
LogP3.80
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19590090) has the molecular formula C17H15ClFN5O4 and a molecular weight of 407.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19590090
Molecular FormulaC17H15ClFN5O4
Molecular Weight407.79 g/mol
Exact Mass407.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2c(C(=O)Nc3ccc(F)c(Cl)c3)noc2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15ClFN5O4/c1-8-16(24(26)27)9(2)23(21-8)7-12-10(3)28-22-15(12)17(25)20-11-4-5-14(19)13(18)6-11/h4-6H,7H2,1-3H3,(H,20,25)
InChIKeyQCJLVAQTRWEDTG-UHFFFAOYSA-N
XLogP3.80
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.79
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17026480
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 19442267
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19442181
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442615
N-(2,4-difluorophenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442505
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442760
N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9207770
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
2-chloro-5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 55991246
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442745

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19590090) is N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1nn(Cc2c(C(=O)Nc3ccc(F)c(Cl)c3)noc2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is QCJLVAQTRWEDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O4/c1-8-16(24(26)27)9(2)23(21-8)7-12-10(3)28-22-15(12)17(25)20-11-4-5-14(19)13(18)6-11/h4-6H,7H2,1-3H3,(H,20,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 407.79 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19590090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).