3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide

C22H17N5O5 — CID 6900122

IUPAC3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C22H17N5O5/c1-31-17-9-7-15(8-10-17)21-19(14-26(25-21)16-5-3-2-4-6-16)22(28)24-23-13-18-11-12-20(32-18)27(29)30/h2-14H,1H3,(H,24,28)/b23-13+
InChIKeyUGQKUBYPHNDRKZ-YDZHTSKRSA-N
MW431.41 g/mol
LogP3.81
Rot. Bonds7

About 3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide

3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide (PubChem CID 6900122) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
PubChem CID6900122
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC Name3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C22H17N5O5/c1-31-17-9-7-15(8-10-17)21-19(14-26(25-21)16-5-3-2-4-6-16)22(28)24-23-13-18-11-12-20(32-18)27(29)30/h2-14H,1H3,(H,24,28)/b23-13+
InChIKeyUGQKUBYPHNDRKZ-YDZHTSKRSA-N
XLogP3.81
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide (CID 6900122) is 3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The InChIKey is UGQKUBYPHNDRKZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N5O5/c1-31-17-9-7-15(8-10-17)21-19(14-26(25-21)16-5-3-2-4-6-16)22(28)24-23-13-18-11-12-20(32-18)27(29)30/h2-14H,1H3,(H,24,28)/b23-13+.
What are the key properties of 3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 6900122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).