methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate

C21H21N3O7 — CID 19449114

IUPACmethyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3ccc(C(=O)OC)cc3)o2)c(C(=O)OC)n1
InChIInChI=1S/C21H21N3O7/c1-4-24-11-16(18(23-24)21(27)29-3)22-19(25)17-10-9-15(31-17)12-30-14-7-5-13(6-8-14)20(26)28-2/h5-11H,4,12H2,1-3H3,(H,22,25)
InChIKeyYEGYEHCZSSBASQ-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.90
Rot. Bonds8

About methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate

methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate (PubChem CID 19449114) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
PubChem CID19449114
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Namemethyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3ccc(C(=O)OC)cc3)o2)c(C(=O)OC)n1
InChIInChI=1S/C21H21N3O7/c1-4-24-11-16(18(23-24)21(27)29-3)22-19(25)17-10-9-15(31-17)12-30-14-7-5-13(6-8-14)20(26)28-2/h5-11H,4,12H2,1-3H3,(H,22,25)
InChIKeyYEGYEHCZSSBASQ-UHFFFAOYSA-N
XLogP2.90
TPSA121.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[[5-[(3,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19450996
propan-2-yl 4-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404402
4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398411
propan-2-yl 1-ethyl-4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19402731
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-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19404466
methyl 1-ethyl-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19414239
1-ethyl-4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398338
propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404351
1-ethyl-4-[[5-(naphthalen-2-yloxymethyl)furan-2-carbonyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398380
1-ethyl-N-(furan-2-ylmethyl)-4-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide
CID 19454623
4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412473

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate (CID 19449114) is methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccc(COc3ccc(C(=O)OC)cc3)o2)c(C(=O)OC)n1.
What is the InChIKey of methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate?
The InChIKey is YEGYEHCZSSBASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-4-24-11-16(18(23-24)21(27)29-3)22-19(25)17-10-9-15(31-17)12-30-14-7-5-13(6-8-14)20(26)28-2/h5-11H,4,12H2,1-3H3,(H,22,25).
What are the key properties of methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate?
methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19449114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).