4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide

C18H12ClF3N4O4 — CID 17024120

IUPAC4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClF3N4O4/c1-25-16(15(19)9-23-25)17(27)24-11-6-12(26(28)29)8-14(7-11)30-13-4-2-3-10(5-13)18(20,21)22/h2-9H,1H3,(H,24,27)
InChIKeyGEFHVYDQOLQEAV-UHFFFAOYSA-N
MW440.77 g/mol
LogP5.05
Rot. Bonds5

About 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide

4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide (PubChem CID 17024120) has the molecular formula C18H12ClF3N4O4 and a molecular weight of 440.77 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide
PubChem CID17024120
Molecular FormulaC18H12ClF3N4O4
Molecular Weight440.77 g/mol
Exact Mass440.05
IUPAC Name4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClF3N4O4/c1-25-16(15(19)9-23-25)17(27)24-11-6-12(26(28)29)8-14(7-11)30-13-4-2-3-10(5-13)18(20,21)22/h2-9H,1H3,(H,24,27)
InChIKeyGEFHVYDQOLQEAV-UHFFFAOYSA-N
XLogP5.05
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-2-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-3-carboxamide
CID 6469392
1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
CID 3115023
N-{3-(3,5-dimethylphenoxy)-5-nitrophenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 998916
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 999322
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 1000465
2-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}acetamide
CID 1420566
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 1924679
4-chloro-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008423
2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
CID 17023097
1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-5-carboxamide
CID 3280621
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)-1H-pyrazole-3-carboxamide
CID 4865125
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 4867421

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide (CID 17024120) is 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide?
The InChIKey is GEFHVYDQOLQEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O4/c1-25-16(15(19)9-23-25)17(27)24-11-6-12(26(28)29)8-14(7-11)30-13-4-2-3-10(5-13)18(20,21)22/h2-9H,1H3,(H,24,27).
What are the key properties of 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide has a molecular weight of 440.77 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 17024120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).