ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate

C26H25ClN4O5 — CID 68811720

IUPACethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1
InChIInChI=1S/C26H25ClN4O5/c1-4-34-25(32)20-13-28-31(15-20)14-18-9-11-19(12-10-18)24-23(16(2)30-36-24)29-26(33)35-17(3)21-7-5-6-8-22(21)27/h5-13,15,17H,4,14H2,1-3H3,(H,29,33)
InChIKeyDFFVCGDOMJKVDC-UHFFFAOYSA-N
MW508.96 g/mol
LogP6.03
Rot. Bonds8

About ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 68811720) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate
PubChem CID68811720
Molecular FormulaC26H25ClN4O5
Molecular Weight508.96 g/mol
Exact Mass508.15
IUPAC Nameethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1
InChIInChI=1S/C26H25ClN4O5/c1-4-34-25(32)20-13-28-31(15-20)14-18-9-11-19(12-10-18)24-23(16(2)30-36-24)29-26(33)35-17(3)21-7-5-6-8-22(21)27/h5-13,15,17H,4,14H2,1-3H3,(H,29,33)
InChIKeyDFFVCGDOMJKVDC-UHFFFAOYSA-N
XLogP6.03
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

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CID 68784826
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CID 68787128
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CID 88850101
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CID 122526293
CID 122526293
CID 123391483
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CID 19336109
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CID 19410544
CID 19410544

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate (CID 68811720) is ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1.
What is the InChIKey of ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is DFFVCGDOMJKVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c1-4-34-25(32)20-13-28-31(15-20)14-18-9-11-19(12-10-18)24-23(16(2)30-36-24)29-26(33)35-17(3)21-7-5-6-8-22(21)27/h5-13,15,17H,4,14H2,1-3H3,(H,29,33).
What are the key properties of ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 508.96 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 68811720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).