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

C17H16ClN5O4 — CID 19442527

IUPACN-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NCc2ccccc2Cl)c1Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C17H16ClN5O4/c1-10-7-15(23(25)26)20-22(10)9-13-11(2)27-21-16(13)17(24)19-8-12-5-3-4-6-14(12)18/h3-7H,8-9H2,1-2H3,(H,19,24)
InChIKeyKSWUKKUQCMAHAY-UHFFFAOYSA-N
MW389.80 g/mol
LogP3.03
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442527) has the molecular formula C17H16ClN5O4 and a molecular weight of 389.80 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19442527
Molecular FormulaC17H16ClN5O4
Molecular Weight389.80 g/mol
Exact Mass389.09
IUPAC NameN-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NCc2ccccc2Cl)c1Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C17H16ClN5O4/c1-10-7-15(23(25)26)20-22(10)9-13-11(2)27-21-16(13)17(24)19-8-12-5-3-4-6-14(12)18/h3-7H,8-9H2,1-2H3,(H,19,24)
InChIKeyKSWUKKUQCMAHAY-UHFFFAOYSA-N
XLogP3.03
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.03
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-(2,6-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442512
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-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442466
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442632
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442633
N-(2,4-difluorophenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442505
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442683
5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 19442599
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
1-[(2,3-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole
CID 17386070
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19285433
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531544

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (CID 19442527) is N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)NCc2ccccc2Cl)c1Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is KSWUKKUQCMAHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O4/c1-10-7-15(23(25)26)20-22(10)9-13-11(2)27-21-16(13)17(24)19-8-12-5-3-4-6-14(12)18/h3-7H,8-9H2,1-2H3,(H,19,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 389.80 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).