ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate

C27H28N4O4 — CID 2801038

IUPACethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Cc3ccc(-n4ncc(C(=O)OCC)c4C)cc3)cc2)c1C
InChIInChI=1S/C27H28N4O4/c1-5-34-26(32)24-16-28-30(18(24)3)22-11-7-20(8-12-22)15-21-9-13-23(14-10-21)31-19(4)25(17-29-31)27(33)35-6-2/h7-14,16-17H,5-6,15H2,1-4H3
InChIKeyAPIRIORKVDUBND-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.62
Rot. Bonds8

About ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 2801038) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID2801038
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Nameethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Cc3ccc(-n4ncc(C(=O)OCC)c4C)cc3)cc2)c1C
InChIInChI=1S/C27H28N4O4/c1-5-34-26(32)24-16-28-30(18(24)3)22-11-7-20(8-12-22)15-21-9-13-23(14-10-21)31-19(4)25(17-29-31)27(33)35-6-2/h7-14,16-17H,5-6,15H2,1-4H3
InChIKeyAPIRIORKVDUBND-UHFFFAOYSA-N
XLogP4.62
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 2801038) is ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(Cc3ccc(-n4ncc(C(=O)OCC)c4C)cc3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is APIRIORKVDUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-5-34-26(32)24-16-28-30(18(24)3)22-11-7-20(8-12-22)15-21-9-13-23(14-10-21)31-19(4)25(17-29-31)27(33)35-6-2/h7-14,16-17H,5-6,15H2,1-4H3.
What are the key properties of ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)phenyl]methyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2801038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).