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

C21H22ClN3O5 — CID 19404351

IUPACpropan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C21H22ClN3O5/c1-4-25-11-17(19(24-25)21(27)29-13(2)3)23-20(26)18-9-8-16(30-18)12-28-15-7-5-6-14(22)10-15/h5-11,13H,4,12H2,1-3H3,(H,23,26)
InChIKeyAEUPXWVPGYDYTO-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.55
Rot. Bonds8

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

propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404351) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404351
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Namepropan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C21H22ClN3O5/c1-4-25-11-17(19(24-25)21(27)29-13(2)3)23-20(26)18-9-8-16(30-18)12-28-15-7-5-6-14(22)10-15/h5-11,13H,4,12H2,1-3H3,(H,23,26)
InChIKeyAEUPXWVPGYDYTO-UHFFFAOYSA-N
XLogP4.55
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 1-ethyl-4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19402731
4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412473
propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404377
propan-2-yl 4-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404402
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 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19404466
propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404461
methyl 4-[[5-[(3,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19450996
methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19449114
1-ethyl-4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398338
4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398411
4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412480

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19404351) is propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is AEUPXWVPGYDYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-4-25-11-17(19(24-25)21(27)29-13(2)3)23-20(26)18-9-8-16(30-18)12-28-15-7-5-6-14(22)10-15/h5-11,13H,4,12H2,1-3H3,(H,23,26).
What are the key properties of propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 431.88 g/mol, XLogP of 4.55, 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-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).