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

C23H27N3O5 — CID 19404377

IUPACpropan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3cc(C)cc(C)c3)o2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C23H27N3O5/c1-6-26-12-19(21(25-26)23(28)30-14(2)3)24-22(27)20-8-7-17(31-20)13-29-18-10-15(4)9-16(5)11-18/h7-12,14H,6,13H2,1-5H3,(H,24,27)
InChIKeyDTXPCBBDBAXFFU-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.51
Rot. Bonds8

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

propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404377) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404377
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namepropan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3cc(C)cc(C)c3)o2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C23H27N3O5/c1-6-26-12-19(21(25-26)23(28)30-14(2)3)24-22(27)20-8-7-17(31-20)13-29-18-10-15(4)9-16(5)11-18/h7-12,14H,6,13H2,1-5H3,(H,24,27)
InChIKeyDTXPCBBDBAXFFU-UHFFFAOYSA-N
XLogP4.51
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.51
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
propan-2-yl 4-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404402
propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404351
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-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404421
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
propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404491
4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398411
4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412473
1-ethyl-4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398338

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19404377) is propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccc(COc3cc(C)cc(C)c3)o2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is DTXPCBBDBAXFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-6-26-12-19(21(25-26)23(28)30-14(2)3)24-22(27)20-8-7-17(31-20)13-29-18-10-15(4)9-16(5)11-18/h7-12,14H,6,13H2,1-5H3,(H,24,27).
What are the key properties of propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 4.51, 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-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).