ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate

C25H26N4O3 — CID 15338344

IUPACethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1nn(C)cc1C(=O)OCC
InChIInChI=1S/C25H26N4O3/c1-4-8-23(30)29(24-22(17-28(3)27-24)25(31)32-5-2)16-18-11-13-19(14-12-18)21-10-7-6-9-20(21)15-26/h6-7,9-14,17H,4-5,8,16H2,1-3H3
InChIKeyNTSUBNSQKJVTPB-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.47
Rot. Bonds8

About ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 15338344) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID15338344
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Nameethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1nn(C)cc1C(=O)OCC
InChIInChI=1S/C25H26N4O3/c1-4-8-23(30)29(24-22(17-28(3)27-24)25(31)32-5-2)16-18-11-13-19(14-12-18)21-10-7-6-9-20(21)15-26/h6-7,9-14,17H,4-5,8,16H2,1-3H3
InChIKeyNTSUBNSQKJVTPB-UHFFFAOYSA-N
XLogP4.47
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate (CID 15338344) is ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate is CCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1nn(C)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is NTSUBNSQKJVTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-4-8-23(30)29(24-22(17-28(3)27-24)25(31)32-5-2)16-18-11-13-19(14-12-18)21-10-7-6-9-20(21)15-26/h6-7,9-14,17H,4-5,8,16H2,1-3H3.
What are the key properties of ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 15338344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).