(E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid

C19H22ClN3O3 — CID 120692850

IUPAC(E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C)C(=O)O
InChIInChI=1S/C19H22ClN3O3/c1-4-5-6-17(19(25)26)21-18(24)11-16-12(2)22-23(13(16)3)15-9-7-14(20)8-10-15/h4-5,7-10,17H,6,11H2,1-3H3,(H,21,24)(H,25,26)/b5-4+
InChIKeyUDEGRXKQBLEHHT-SNAWJCMRSA-N
MW375.86 g/mol
LogP3.22
Rot. Bonds7

About (E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid

(E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid (PubChem CID 120692850) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is (E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid
PubChem CID120692850
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name(E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C)C(=O)O
InChIInChI=1S/C19H22ClN3O3/c1-4-5-6-17(19(25)26)21-18(24)11-16-12(2)22-23(13(16)3)15-9-7-14(20)8-10-15/h4-5,7-10,17H,6,11H2,1-3H3,(H,21,24)(H,25,26)/b5-4+
InChIKeyUDEGRXKQBLEHHT-SNAWJCMRSA-N
XLogP3.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225106
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884902
2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225822
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 55736862
4-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203821
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,6-difluorophenyl)propan-2-yl]acetamide
CID 55877559
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119502495
3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
CID 119227970
N-(5-chloro-2-hydroxyphenyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 56581409
N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119407249
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid (CID 120692850) is (E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C)C(=O)O.
What is the InChIKey of (E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid?
The InChIKey is UDEGRXKQBLEHHT-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-4-5-6-17(19(25)26)21-18(24)11-16-12(2)22-23(13(16)3)15-9-7-14(20)8-10-15/h4-5,7-10,17H,6,11H2,1-3H3,(H,21,24)(H,25,26)/b5-4+.
What are the key properties of (E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid has a molecular weight of 375.86 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).