1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide

C22H15ClFN5O5 — CID 19268870

IUPAC1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H15ClFN5O5/c23-19-11-16(3-4-20(19)24)33-13-28-7-5-21(27-28)22(30)26-14-8-15(29(31)32)10-18(9-14)34-17-2-1-6-25-12-17/h1-12H,13H2,(H,26,30)
InChIKeyALSARPWRDFOJJG-UHFFFAOYSA-N
MW483.84 g/mol
LogP5.06
Rot. Bonds8

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

1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide (PubChem CID 19268870) has the molecular formula C22H15ClFN5O5 and a molecular weight of 483.84 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
PubChem CID19268870
Molecular FormulaC22H15ClFN5O5
Molecular Weight483.84 g/mol
Exact Mass483.07
IUPAC Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H15ClFN5O5/c23-19-11-16(3-4-20(19)24)33-13-28-7-5-21(27-28)22(30)26-14-8-15(29(31)32)10-18(9-14)34-17-2-1-6-25-12-17/h1-12H,13H2,(H,26,30)
InChIKeyALSARPWRDFOJJG-UHFFFAOYSA-N
XLogP5.06
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.84
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide (CID 19268870) is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide is O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide?
The InChIKey is ALSARPWRDFOJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O5/c23-19-11-16(3-4-20(19)24)33-13-28-7-5-21(27-28)22(30)26-14-8-15(29(31)32)10-18(9-14)34-17-2-1-6-25-12-17/h1-12H,13H2,(H,26,30).
What are the key properties of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide?
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide has a molecular weight of 483.84 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).