4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

C17H11ClF3N5O4 — CID 19268091

IUPAC4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C17H11ClF3N5O4/c1-25-15(17(19,20)21)13(18)14(24-25)16(27)23-9-5-10(26(28)29)7-12(6-9)30-11-3-2-4-22-8-11/h2-8H,1H3,(H,23,27)
InChIKeyYYHDRTIASBEPGS-UHFFFAOYSA-N
MW441.75 g/mol
LogP4.44
Rot. Bonds5

About 4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268091) has the molecular formula C17H11ClF3N5O4 and a molecular weight of 441.75 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268091
Molecular FormulaC17H11ClF3N5O4
Molecular Weight441.75 g/mol
Exact Mass441.05
IUPAC Name4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C17H11ClF3N5O4/c1-25-15(17(19,20)21)13(18)14(24-25)16(27)23-9-5-10(26(28)29)7-12(6-9)30-11-3-2-4-22-8-11/h2-8H,1H3,(H,23,27)
InChIKeyYYHDRTIASBEPGS-UHFFFAOYSA-N
XLogP4.44
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.75
LogP ≤ 54.44
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

4-nitro-N-[3-nitro-5-(3-pyridinyloxy)phenyl]-1-methyl-1H-pyrazole-3-carboxamide
CID 3115024
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
CID 2860587
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 1100794
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
CID 4564531
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
CID 2860824
2-(5-Methyl-3-nitro-1H-pyrazol-1-YL)-N-[3-nitro-5-(3-pyridyloxy)phenyl]acetamide
CID 3099446
2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
CID 3104815
N-{2-fluoro-5-[(6-nitropyridin-3-yl)oxy]phenyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 68739416
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)-1H-pyrazole-3-carboxamide
CID 4865125
4-chloro-1-methyl-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}-1H-pyrazole-5-carboxamide
CID 17024120
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide
CID 19262262
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
CID 19262535

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268091) is 4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is YYHDRTIASBEPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N5O4/c1-25-15(17(19,20)21)13(18)14(24-25)16(27)23-9-5-10(26(28)29)7-12(6-9)30-11-3-2-4-22-8-11/h2-8H,1H3,(H,23,27).
What are the key properties of 4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 441.75 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).