2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C18H13ClF3N5O4 — CID 19523525

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClF3N5O4/c1-10-16(19)17(18(20,21)22)25-26(10)9-15(28)24-11-5-12(27(29)30)7-14(6-11)31-13-3-2-4-23-8-13/h2-8H,9H2,1H3,(H,24,28)
InChIKeyJCKPICQZRUSPAX-UHFFFAOYSA-N
MW455.78 g/mol
LogP4.60
Rot. Bonds6

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 19523525) has the molecular formula C18H13ClF3N5O4 and a molecular weight of 455.78 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID19523525
Molecular FormulaC18H13ClF3N5O4
Molecular Weight455.78 g/mol
Exact Mass455.06
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClF3N5O4/c1-10-16(19)17(18(20,21)22)25-26(10)9-15(28)24-11-5-12(27(29)30)7-14(6-11)31-13-3-2-4-23-8-13/h2-8H,9H2,1H3,(H,24,28)
InChIKeyJCKPICQZRUSPAX-UHFFFAOYSA-N
XLogP4.60
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.78
LogP ≤ 54.60
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-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1113750
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
N-[3-(5-chloropyridin-3-yl)oxy-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 2257411
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-phenoxy-5-(pyridin-3-yloxy)phenyl]acetamide
CID 3099438
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-[4-(2-fluoro-4-nitrophenoxy)pyrazolo[1,5-a]pyridin-6-yl]acetamide
CID 118197801

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 19523525) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is JCKPICQZRUSPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O4/c1-10-16(19)17(18(20,21)22)25-26(10)9-15(28)24-11-5-12(27(29)30)7-14(6-11)31-13-3-2-4-23-8-13/h2-8H,9H2,1H3,(H,24,28).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 455.78 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 19523525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).