N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

C20H17ClFN7O4 — CID 19442760

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cc(C)n(Cc3c(F)cccc3Cl)n2)c1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C20H17ClFN7O4/c1-11-8-17(24-28(11)10-14-15(21)4-3-5-16(14)22)23-20(30)19-13(12(2)33-26-19)9-27-7-6-18(25-27)29(31)32/h3-8H,9-10H2,1-2H3,(H,23,24,30)
InChIKeyMFYDASHFZQHCSZ-UHFFFAOYSA-N
MW473.85 g/mol
LogP3.73
Rot. Bonds7

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442760) has the molecular formula C20H17ClFN7O4 and a molecular weight of 473.85 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19442760
Molecular FormulaC20H17ClFN7O4
Molecular Weight473.85 g/mol
Exact Mass473.10
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cc(C)n(Cc3c(F)cccc3Cl)n2)c1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C20H17ClFN7O4/c1-11-8-17(24-28(11)10-14-15(21)4-3-5-16(14)22)23-20(30)19-13(12(2)33-26-19)9-27-7-6-18(25-27)29(31)32/h3-8H,9-10H2,1-2H3,(H,23,24,30)
InChIKeyMFYDASHFZQHCSZ-UHFFFAOYSA-N
XLogP3.73
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.85
LogP ≤ 53.73
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-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442744
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442683
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443537
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-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484067
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-(4-bromo-2-fluorophenyl)-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442672
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521270
5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442653
N-(2,6-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442512
2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501943
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-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 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) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2cc(C)n(Cc3c(F)cccc3Cl)n2)c1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is MFYDASHFZQHCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN7O4/c1-11-8-17(24-28(11)10-14-15(21)4-3-5-16(14)22)23-20(30)19-13(12(2)33-26-19)9-27-7-6-18(25-27)29(31)32/h3-8H,9-10H2,1-2H3,(H,23,24,30).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 473.85 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).