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

C20H21ClN4O5 — CID 19295432

IUPACN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1nn(CCCNC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)c(C)c1Cl
InChIInChI=1S/C20H21ClN4O5/c1-13-19(21)14(2)24(23-13)11-5-10-22-20(26)18-9-8-15(30-18)12-29-17-7-4-3-6-16(17)25(27)28/h3-4,6-9H,5,10-12H2,1-2H3,(H,22,26)
InChIKeyHHRCZBPQQKGYFW-UHFFFAOYSA-N
MW432.86 g/mol
LogP4.05
Rot. Bonds9

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

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19295432) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19295432
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1nn(CCCNC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)c(C)c1Cl
InChIInChI=1S/C20H21ClN4O5/c1-13-19(21)14(2)24(23-13)11-5-10-22-20(26)18-9-8-15(30-18)12-29-17-7-4-3-6-16(17)25(27)28/h3-4,6-9H,5,10-12H2,1-2H3,(H,22,26)
InChIKeyHHRCZBPQQKGYFW-UHFFFAOYSA-N
XLogP4.05
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19295408
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 19295430
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19295513
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19295449
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19295468
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448179
N-hexyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446298
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19417083
N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19297459
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19325923
N-(1,3-dimethylpyrazol-4-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346038
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 19463558

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19295432) is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1nn(CCCNC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)c(C)c1Cl.
What is the InChIKey of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is HHRCZBPQQKGYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5/c1-13-19(21)14(2)24(23-13)11-5-10-22-20(26)18-9-8-15(30-18)12-29-17-7-4-3-6-16(17)25(27)28/h3-4,6-9H,5,10-12H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 432.86 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19295432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).