N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C18H13F3N4O5 — CID 19508210

IUPACN-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3cc(C(F)(F)F)[nH]n3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H13F3N4O5/c1-29-12-2-4-13(5-3-12)30-14-7-10(6-11(8-14)25(27)28)22-17(26)15-9-16(24-23-15)18(19,20)21/h2-9H,1H3,(H,22,26)(H,23,24)
InChIKeyCVEAIMWEARZTEV-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.39
Rot. Bonds6

About N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 19508210) has the molecular formula C18H13F3N4O5 and a molecular weight of 422.32 g/mol. Its IUPAC name is N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID19508210
Molecular FormulaC18H13F3N4O5
Molecular Weight422.32 g/mol
Exact Mass422.08
IUPAC NameN-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3cc(C(F)(F)F)[nH]n3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H13F3N4O5/c1-29-12-2-4-13(5-3-12)30-14-7-10(6-11(8-14)25(27)28)22-17(26)15-9-16(24-23-15)18(19,20)21/h2-9H,1H3,(H,22,26)(H,23,24)
InChIKeyCVEAIMWEARZTEV-UHFFFAOYSA-N
XLogP4.39
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.39
H-Bond Donors ≤ 52
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

5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 135803268
4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19479891
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455854
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453667
4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide
CID 3480513
4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19476986
3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464388
3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19514504
4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267925
3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
4-chloro-1-ethyl-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263365
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524316

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 19508210) is N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is COc1ccc(Oc2cc(NC(=O)c3cc(C(F)(F)F)[nH]n3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is CVEAIMWEARZTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O5/c1-29-12-2-4-13(5-3-12)30-14-7-10(6-11(8-14)25(27)28)22-17(26)15-9-16(24-23-15)18(19,20)21/h2-9H,1H3,(H,22,26)(H,23,24).
What are the key properties of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 422.32 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19508210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).