5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide

C23H19ClN4O4 — CID 19617378

IUPAC5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccc(-c4ccccc4[N+](=O)[O-])cc3)o2)c(C)c1Cl
InChIInChI=1S/C23H19ClN4O4/c1-14-22(24)15(2)27(26-14)13-18-11-12-21(32-18)23(29)25-17-9-7-16(8-10-17)19-5-3-4-6-20(19)28(30)31/h3-12H,13H2,1-2H3,(H,25,29)
InChIKeySLUXANYDHQILJP-UHFFFAOYSA-N
MW450.88 g/mol
LogP5.62
Rot. Bonds6

About 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide (PubChem CID 19617378) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide
PubChem CID19617378
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccc(-c4ccccc4[N+](=O)[O-])cc3)o2)c(C)c1Cl
InChIInChI=1S/C23H19ClN4O4/c1-14-22(24)15(2)27(26-14)13-18-11-12-21(32-18)23(29)25-17-9-7-16(8-10-17)19-5-3-4-6-20(19)28(30)31/h3-12H,13H2,1-2H3,(H,25,29)
InChIKeySLUXANYDHQILJP-UHFFFAOYSA-N
XLogP5.62
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 55.62
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide (CID 19617378) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3ccc(-c4ccccc4[N+](=O)[O-])cc3)o2)c(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide?
The InChIKey is SLUXANYDHQILJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-14-22(24)15(2)27(26-14)13-18-11-12-21(32-18)23(29)25-17-9-7-16(8-10-17)19-5-3-4-6-20(19)28(30)31/h3-12H,13H2,1-2H3,(H,25,29).
What are the key properties of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide?
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide has a molecular weight of 450.88 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(2-nitrophenyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 19617378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).