N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide

C18H18N4O4 — CID 54484761

IUPACN-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H18N4O4/c1-2-3-11-19-18(23)14-12-21(13-7-5-4-6-8-13)20-17(14)15-9-10-16(26-15)22(24)25/h4-10,12H,2-3,11H2,1H3,(H,19,23)
InChIKeyXRNIVEDKLFTPPG-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.57
Rot. Bonds7

About N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide

N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 54484761) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID54484761
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H18N4O4/c1-2-3-11-19-18(23)14-12-21(13-7-5-4-6-8-13)20-17(14)15-9-10-16(26-15)22(24)25/h4-10,12H,2-3,11H2,1H3,(H,19,23)
InChIKeyXRNIVEDKLFTPPG-UHFFFAOYSA-N
XLogP3.57
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 34230439
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 42358565
N-(3-methylbutyl)-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 31435539
3-(4-methoxyphenyl)-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 18205735
ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 54432090
N-[2-(furan-2-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 55339723
3-(5-methylfuran-2-yl)-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 51159400
N-[2-(4-methoxyphenoxy)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 55416323
N-[3-(4-methylpiperazin-1-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 60606127
N-(3-hydroxypropyl)-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78795829
1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 4048100
N-(3-hydroxybutyl)-1,3-diphenylpyrazole-4-carboxamide
CID 111429323

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide (CID 54484761) is N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide is CCCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is XRNIVEDKLFTPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-2-3-11-19-18(23)14-12-21(13-7-5-4-6-8-13)20-17(14)15-9-10-16(26-15)22(24)25/h4-10,12H,2-3,11H2,1H3,(H,19,23).
What are the key properties of N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide?
N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 54484761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).