N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide

C17H16N4O4 — CID 134013897

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H16N4O4/c1-11-14(12(2)20(19-11)13-6-4-3-5-7-13)10-18-17(22)15-8-9-16(25-15)21(23)24/h3-9H,10H2,1-2H3,(H,18,22)
InChIKeyFVFHHAYZJBBQAN-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.92
Rot. Bonds5

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide (PubChem CID 134013897) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
PubChem CID134013897
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H16N4O4/c1-11-14(12(2)20(19-11)13-6-4-3-5-7-13)10-18-17(22)15-8-9-16(25-15)21(23)24/h3-9H,10H2,1-2H3,(H,18,22)
InChIKeyFVFHHAYZJBBQAN-UHFFFAOYSA-N
XLogP2.92
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.92
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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Related Compounds

(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8531519
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19459474
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 25106305
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19282420
5-[(3,5-dimethylphenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19282463
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 46613025
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24549001
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazine-2-carboxamide
CID 27882833
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 42358565
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-ethyl-1,3-oxazole-4-carboxamide
CID 75455335
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481238
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473347

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide (CID 134013897) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is FVFHHAYZJBBQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-11-14(12(2)20(19-11)13-6-4-3-5-7-13)10-18-17(22)15-8-9-16(25-15)21(23)24/h3-9H,10H2,1-2H3,(H,18,22).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 340.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 134013897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).