propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

C21H21ClFN3O5 — CID 19404461

IUPACpropan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3ccc(F)cc3Cl)o2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C21H21ClFN3O5/c1-4-26-10-16(19(25-26)21(28)30-12(2)3)24-20(27)18-8-6-14(31-18)11-29-17-7-5-13(23)9-15(17)22/h5-10,12H,4,11H2,1-3H3,(H,24,27)
InChIKeyVAOVJIACNZOSAK-UHFFFAOYSA-N
MW449.87 g/mol
LogP4.68
Rot. Bonds8

About propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404461) has the molecular formula C21H21ClFN3O5 and a molecular weight of 449.87 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404461
Molecular FormulaC21H21ClFN3O5
Molecular Weight449.87 g/mol
Exact Mass449.12
IUPAC Namepropan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3ccc(F)cc3Cl)o2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C21H21ClFN3O5/c1-4-26-10-16(19(25-26)21(28)30-12(2)3)24-20(27)18-8-6-14(31-18)11-29-17-7-5-13(23)9-15(17)22/h5-10,12H,4,11H2,1-3H3,(H,24,27)
InChIKeyVAOVJIACNZOSAK-UHFFFAOYSA-N
XLogP4.68
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404421
propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404351
propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404377
propan-2-yl 1-ethyl-4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19402731
propan-2-yl 4-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404402
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-ethylpyrazole-3-carboxamide
CID 19463521
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19463615
propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19404466
propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404494
propan-2-yl 4-[[2-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19585960
5-[(2-chloro-4-fluorophenoxy)methyl]-N-(2-methoxy-5-methylphenyl)furan-2-carboxamide
CID 19452910

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19404461) is propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccc(COc3ccc(F)cc3Cl)o2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is VAOVJIACNZOSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O5/c1-4-26-10-16(19(25-26)21(28)30-12(2)3)24-20(27)18-8-6-14(31-18)11-29-17-7-5-13(23)9-15(17)22/h5-10,12H,4,11H2,1-3H3,(H,24,27).
What are the key properties of propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 449.87 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).