4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide

C18H16ClN5O6 — CID 19463521

IUPAC4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c(C(N)=O)n1
InChIInChI=1S/C18H16ClN5O6/c1-2-23-8-13(16(22-23)17(20)25)21-18(26)15-6-4-11(30-15)9-29-14-5-3-10(24(27)28)7-12(14)19/h3-8H,2,9H2,1H3,(H2,20,25)(H,21,26)
InChIKeyQFLJBFBLVVUUAG-UHFFFAOYSA-N
MW433.81 g/mol
LogP2.99
Rot. Bonds8

About 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide

4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide (PubChem CID 19463521) has the molecular formula C18H16ClN5O6 and a molecular weight of 433.81 g/mol. Its IUPAC name is 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
PubChem CID19463521
Molecular FormulaC18H16ClN5O6
Molecular Weight433.81 g/mol
Exact Mass433.08
IUPAC Name4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c(C(N)=O)n1
InChIInChI=1S/C18H16ClN5O6/c1-2-23-8-13(16(22-23)17(20)25)21-18(26)15-6-4-11(30-15)9-29-14-5-3-10(24(27)28)7-12(14)19/h3-8H,2,9H2,1H3,(H2,20,25)(H,21,26)
InChIKeyQFLJBFBLVVUUAG-UHFFFAOYSA-N
XLogP2.99
TPSA155.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19463615
4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412480
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19463579
4-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19459642
4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412473
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19461860
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404461
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19463560
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19463637
5-[(2-chloro-4-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19461875
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19463617

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide (CID 19463521) is 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c(C(N)=O)n1.
What is the InChIKey of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
The InChIKey is QFLJBFBLVVUUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O6/c1-2-23-8-13(16(22-23)17(20)25)21-18(26)15-6-4-11(30-15)9-29-14-5-3-10(24(27)28)7-12(14)19/h3-8H,2,9H2,1H3,(H2,20,25)(H,21,26).
What are the key properties of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide?
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide has a molecular weight of 433.81 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 19463521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).