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

C19H14Cl2FN7O4 — CID 19589970

IUPACN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2nn(Cc3ccc(F)cc3Cl)cc2Cl)c1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C19H14Cl2FN7O4/c1-10-14(8-27-7-13(5-23-27)29(31)32)17(26-33-10)19(30)24-18-16(21)9-28(25-18)6-11-2-3-12(22)4-15(11)20/h2-5,7,9H,6,8H2,1H3,(H,24,25,30)
InChIKeyXEOGAOGJIDYUCY-UHFFFAOYSA-N
MW494.27 g/mol
LogP4.08
Rot. Bonds7

About 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

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 (PubChem CID 19589970) has the molecular formula C19H14Cl2FN7O4 and a molecular weight of 494.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19589970
Molecular FormulaC19H14Cl2FN7O4
Molecular Weight494.27 g/mol
Exact Mass493.05
IUPAC NameN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2nn(Cc3ccc(F)cc3Cl)cc2Cl)c1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C19H14Cl2FN7O4/c1-10-14(8-27-7-13(5-23-27)29(31)32)17(26-33-10)19(30)24-18-16(21)9-28(25-18)6-11-2-3-12(22)4-15(11)20/h2-5,7,9H,6,8H2,1H3,(H,24,25,30)
InChIKeyXEOGAOGJIDYUCY-UHFFFAOYSA-N
XLogP4.08
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.27
LogP ≤ 54.08
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]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442457
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-[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
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442400
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445393
5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442429
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555597
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-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444802
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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1onc(C(=O)Nc2nn(Cc3ccc(F)cc3Cl)cc2Cl)c1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 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?
The InChIKey is XEOGAOGJIDYUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FN7O4/c1-10-14(8-27-7-13(5-23-27)29(31)32)17(26-33-10)19(30)24-18-16(21)9-28(25-18)6-11-2-3-12(22)4-15(11)20/h2-5,7,9H,6,8H2,1H3,(H,24,25,30).
What are the key properties of 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?
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 has a molecular weight of 494.27 g/mol, XLogP of 4.08, 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-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19589970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).