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

C20H18ClN7O4 — CID 19442457

IUPACN-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2cc(Cl)c(NC(=O)c3noc(C)c3Cn3cc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C20H18ClN7O4/c1-12-3-5-14(6-4-12)8-27-11-17(21)19(24-27)23-20(29)18-16(13(2)32-25-18)10-26-9-15(7-22-26)28(30)31/h3-7,9,11H,8,10H2,1-2H3,(H,23,24,29)
InChIKeyDARDVUMTFNZOSF-UHFFFAOYSA-N
MW455.86 g/mol
LogP3.59
Rot. Bonds7

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

N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442457) has the molecular formula C20H18ClN7O4 and a molecular weight of 455.86 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19442457
Molecular FormulaC20H18ClN7O4
Molecular Weight455.86 g/mol
Exact Mass455.11
IUPAC NameN-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2cc(Cl)c(NC(=O)c3noc(C)c3Cn3cc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C20H18ClN7O4/c1-12-3-5-14(6-4-12)8-27-11-17(21)19(24-27)23-20(29)18-16(13(2)32-25-18)10-26-9-15(7-22-26)28(30)31/h3-7,9,11H,8,10H2,1-2H3,(H,23,24,29)
InChIKeyDARDVUMTFNZOSF-UHFFFAOYSA-N
XLogP3.59
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19442119
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19589970
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-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
CID 19488145
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19441945
N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19588620
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442422
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19442061
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19485966
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19492405
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide
CID 19442009
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442400

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (CID 19442457) is N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1ccc(Cn2cc(Cl)c(NC(=O)c3noc(C)c3Cn3cc([N+](=O)[O-])cn3)n2)cc1.
What is the InChIKey of N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is DARDVUMTFNZOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O4/c1-12-3-5-14(6-4-12)8-27-11-17(21)19(24-27)23-20(29)18-16(13(2)32-25-18)10-26-9-15(7-22-26)28(30)31/h3-7,9,11H,8,10H2,1-2H3,(H,23,24,29).
What are the key properties of N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 455.86 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).