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

C19H18ClN5O6 — CID 19463615

IUPAC4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c(C(=O)NC)n1
InChIInChI=1S/C19H18ClN5O6/c1-3-24-9-14(17(23-24)19(27)21-2)22-18(26)16-7-5-12(31-16)10-30-15-6-4-11(25(28)29)8-13(15)20/h4-9H,3,10H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyICTZLSJEUVPCNM-UHFFFAOYSA-N
MW447.84 g/mol
LogP3.25
Rot. Bonds8

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

4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide (PubChem CID 19463615) has the molecular formula C19H18ClN5O6 and a molecular weight of 447.84 g/mol. Its IUPAC name is 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
PubChem CID19463615
Molecular FormulaC19H18ClN5O6
Molecular Weight447.84 g/mol
Exact Mass447.09
IUPAC Name4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c(C(=O)NC)n1
InChIInChI=1S/C19H18ClN5O6/c1-3-24-9-14(17(23-24)19(27)21-2)22-18(26)16-7-5-12(31-16)10-30-15-6-4-11(25(28)29)8-13(15)20/h4-9H,3,10H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyICTZLSJEUVPCNM-UHFFFAOYSA-N
XLogP3.25
TPSA141.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 53.25
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-ethylpyrazole-3-carboxamide
CID 19463521
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19463579
4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412480
4-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19459642
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
4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412473

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide (CID 19463615) is 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c(C(=O)NC)n1.
What is the InChIKey of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide?
The InChIKey is ICTZLSJEUVPCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O6/c1-3-24-9-14(17(23-24)19(27)21-2)22-18(26)16-7-5-12(31-16)10-30-15-6-4-11(25(28)29)8-13(15)20/h4-9H,3,10H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide?
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide has a molecular weight of 447.84 g/mol, XLogP of 3.25, 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-ethyl-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19463615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).