ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C25H28N4O4 — CID 55782932

IUPACethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2ccc(-n3ncc(C(=O)OCC)c3C)cc2)c1
InChIInChI=1S/C25H28N4O4/c1-4-7-23(30)28-20-9-6-8-18(14-20)15-26-24(31)19-10-12-21(13-11-19)29-17(3)22(16-27-29)25(32)33-5-2/h6,8-14,16H,4-5,7,15H2,1-3H3,(H,26,31)(H,28,30)
InChIKeyVXLCUJAHZXNDAN-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.03
Rot. Bonds9

About ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 55782932) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID55782932
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Nameethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2ccc(-n3ncc(C(=O)OCC)c3C)cc2)c1
InChIInChI=1S/C25H28N4O4/c1-4-7-23(30)28-20-9-6-8-18(14-20)15-26-24(31)19-10-12-21(13-11-19)29-17(3)22(16-27-29)25(32)33-5-2/h6,8-14,16H,4-5,7,15H2,1-3H3,(H,26,31)(H,28,30)
InChIKeyVXLCUJAHZXNDAN-UHFFFAOYSA-N
XLogP4.03
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294307
ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070287
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117
N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 55781798
ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 119732428
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
ethyl 1-[4-[(2-chlorophenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31910537
ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 71849193
ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46429346
ethyl 5-methyl-1-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 43070258
N-[(3-carbamoylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 32637806

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 55782932) is ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCCC(=O)Nc1cccc(CNC(=O)c2ccc(-n3ncc(C(=O)OCC)c3C)cc2)c1.
What is the InChIKey of ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is VXLCUJAHZXNDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-7-23(30)28-20-9-6-8-18(14-20)15-26-24(31)19-10-12-21(13-11-19)29-17(3)22(16-27-29)25(32)33-5-2/h6,8-14,16H,4-5,7,15H2,1-3H3,(H,26,31)(H,28,30).
What are the key properties of ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55782932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).