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

C17H12F3N5O4 — CID 19267799

IUPAC1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)cc1C(F)(F)F
InChIInChI=1S/C17H12F3N5O4/c1-24-15(17(18,19)20)8-14(23-24)16(26)22-10-5-11(25(27)28)7-13(6-10)29-12-3-2-4-21-9-12/h2-9H,1H3,(H,22,26)
InChIKeyIHTZXWBVLDGJJR-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.79
Rot. Bonds5

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

1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267799) has the molecular formula C17H12F3N5O4 and a molecular weight of 407.31 g/mol. Its IUPAC name is 1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267799
Molecular FormulaC17H12F3N5O4
Molecular Weight407.31 g/mol
Exact Mass407.08
IUPAC Name1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)cc1C(F)(F)F
InChIInChI=1S/C17H12F3N5O4/c1-24-15(17(18,19)20)8-14(23-24)16(26)22-10-5-11(25(27)28)7-13(6-10)29-12-3-2-4-21-9-12/h2-9H,1H3,(H,22,26)
InChIKeyIHTZXWBVLDGJJR-UHFFFAOYSA-N
XLogP3.79
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267799) is 1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 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)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is IHTZXWBVLDGJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O4/c1-24-15(17(18,19)20)8-14(23-24)16(26)22-10-5-11(25(27)28)7-13(6-10)29-12-3-2-4-21-9-12/h2-9H,1H3,(H,22,26).
What are the key properties of 1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 407.31 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).