(4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride

C23H23ClF3N3O5 — CID 25112486

IUPAC(4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(COC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIInChI=1S/C23H22F3N3O5.ClH/c1-33-22(31)14-4-2-13(3-5-14)12-34-23(32)20-6-7-28-29(20)21(30)10-16(27)8-15-9-18(25)19(26)11-17(15)24;/h2-5,7,9,11,16,20H,6,8,10,12,27H2,1H3;1H/t16-,20?;/m1./s1
InChIKeyWBPDHJSAIADKPN-SSEZRWRESA-N
MW513.90 g/mol
LogP2.90
Rot. Bonds8

About (4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride

(4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride (PubChem CID 25112486) has the molecular formula C23H23ClF3N3O5 and a molecular weight of 513.90 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride
PubChem CID25112486
Molecular FormulaC23H23ClF3N3O5
Molecular Weight513.90 g/mol
Exact Mass513.13
IUPAC Name(4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(COC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIInChI=1S/C23H22F3N3O5.ClH/c1-33-22(31)14-4-2-13(3-5-14)12-34-23(32)20-6-7-28-29(20)21(30)10-16(27)8-15-9-18(25)19(26)11-17(15)24;/h2-5,7,9,11,16,20H,6,8,10,12,27H2,1H3;1H/t16-,20?;/m1./s1
InChIKeyWBPDHJSAIADKPN-SSEZRWRESA-N
XLogP2.90
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.90
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride (CID 25112486) is (4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride is COC(=O)c1ccc(COC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride?
The InChIKey is WBPDHJSAIADKPN-SSEZRWRESA-N. The full InChI is InChI=1S/C23H22F3N3O5.ClH/c1-33-22(31)14-4-2-13(3-5-14)12-34-23(32)20-6-7-28-29(20)21(30)10-16(27)8-15-9-18(25)19(26)11-17(15)24;/h2-5,7,9,11,16,20H,6,8,10,12,27H2,1H3;1H/t16-,20?;/m1./s1.
What are the key properties of (4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride?
(4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride has a molecular weight of 513.90 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 25112486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).