N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

C19H19FN4O5 — CID 19281934

IUPACN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESCc1nn(CCNC(=O)c2ccc(COc3ccc(F)cc3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H19FN4O5/c1-12-18(24(26)27)13(2)23(22-12)10-9-21-19(25)17-8-7-16(29-17)11-28-15-5-3-14(20)4-6-15/h3-8H,9-11H2,1-2H3,(H,21,25)
InChIKeyIBNAOGSVDSMAJA-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.15
Rot. Bonds8

About N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19281934) has the molecular formula C19H19FN4O5 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
PubChem CID19281934
Molecular FormulaC19H19FN4O5
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESCc1nn(CCNC(=O)c2ccc(COc3ccc(F)cc3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H19FN4O5/c1-12-18(24(26)27)13(2)23(22-12)10-9-21-19(25)17-8-7-16(29-17)11-28-15-5-3-14(20)4-6-15/h3-8H,9-11H2,1-2H3,(H,21,25)
InChIKeyIBNAOGSVDSMAJA-UHFFFAOYSA-N
XLogP3.15
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (CID 19281934) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is Cc1nn(CCNC(=O)c2ccc(COc3ccc(F)cc3)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is IBNAOGSVDSMAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O5/c1-12-18(24(26)27)13(2)23(22-12)10-9-21-19(25)17-8-7-16(29-17)11-28-15-5-3-14(20)4-6-15/h3-8H,9-11H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 402.38 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19281934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).