ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate

C17H21N3O3 — CID 4622223

IUPACethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CC(C)C
InChIInChI=1S/C17H21N3O3/c1-4-23-17(22)14-11-18-20(13-8-6-5-7-9-13)16(14)19-15(21)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H,19,21)
InChIKeyQQZOTCJCECLOQC-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.03
Rot. Bonds6

About ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate

ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate (PubChem CID 4622223) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
PubChem CID4622223
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CC(C)C
InChIInChI=1S/C17H21N3O3/c1-4-23-17(22)14-11-18-20(13-8-6-5-7-9-13)16(14)19-15(21)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H,19,21)
InChIKeyQQZOTCJCECLOQC-UHFFFAOYSA-N
XLogP3.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
N,N-diethyl-5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxamide
CID 108768330
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
ethyl 5-[[2-(3-methylphenoxy)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738717
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 1-phenyl-5-[2-(4-propan-2-ylphenoxy)propanoylamino]pyrazole-4-carboxylate
CID 108761447
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108761389
ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19559912
ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 2213807
ethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19552325
ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19570151
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate (CID 4622223) is ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CC(C)C.
What is the InChIKey of ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate?
The InChIKey is QQZOTCJCECLOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-23-17(22)14-11-18-20(13-8-6-5-7-9-13)16(14)19-15(21)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H,19,21).
What are the key properties of ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate?
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4622223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).