ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride

C18H22ClF3N4O3 — CID 119293969

IUPACethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
SMILESCCCC(N)C(=O)Nc1ccc(-n2ncc(C(=O)OCC)c2C(F)(F)F)cc1.Cl
InChIInChI=1S/C18H21F3N4O3.ClH/c1-3-5-14(22)16(26)24-11-6-8-12(9-7-11)25-15(18(19,20)21)13(10-23-25)17(27)28-4-2;/h6-10,14H,3-5,22H2,1-2H3,(H,24,26);1H
InChIKeyZXHMKQJOZLMLAI-UHFFFAOYSA-N
MW434.85 g/mol
LogP3.56
Rot. Bonds7

About ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride

ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride (PubChem CID 119293969) has the molecular formula C18H22ClF3N4O3 and a molecular weight of 434.85 g/mol. Its IUPAC name is ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
PubChem CID119293969
Molecular FormulaC18H22ClF3N4O3
Molecular Weight434.85 g/mol
Exact Mass434.13
IUPAC Nameethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
SMILESCCCC(N)C(=O)Nc1ccc(-n2ncc(C(=O)OCC)c2C(F)(F)F)cc1.Cl
InChIInChI=1S/C18H21F3N4O3.ClH/c1-3-5-14(22)16(26)24-11-6-8-12(9-7-11)25-15(18(19,20)21)13(10-23-25)17(27)28-4-2;/h6-10,14H,3-5,22H2,1-2H3,(H,24,26);1H
InChIKeyZXHMKQJOZLMLAI-UHFFFAOYSA-N
XLogP3.56
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride (CID 119293969) is ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride is CCCC(N)C(=O)Nc1ccc(-n2ncc(C(=O)OCC)c2C(F)(F)F)cc1.Cl.
What is the InChIKey of ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride?
The InChIKey is ZXHMKQJOZLMLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3.ClH/c1-3-5-14(22)16(26)24-11-6-8-12(9-7-11)25-15(18(19,20)21)13(10-23-25)17(27)28-4-2;/h6-10,14H,3-5,22H2,1-2H3,(H,24,26);1H.
What are the key properties of ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride?
ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride has a molecular weight of 434.85 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 119293969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).