(E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid

C21H25N3O3 — CID 122108687

IUPAC(E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cnn(C2CCCC2)c1-c1ccccc1)C(=O)O
InChIInChI=1S/C21H25N3O3/c1-2-3-13-18(21(26)27)23-20(25)17-14-22-24(16-11-7-8-12-16)19(17)15-9-5-4-6-10-15/h2-6,9-10,14,16,18H,7-8,11-13H2,1H3,(H,23,25)(H,26,27)/b3-2+
InChIKeyGFYYDAWSOFQEDU-NSCUHMNNSA-N
MW367.45 g/mol
LogP3.81
Rot. Bonds7

About (E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid

(E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid (PubChem CID 122108687) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid
PubChem CID122108687
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cnn(C2CCCC2)c1-c1ccccc1)C(=O)O
InChIInChI=1S/C21H25N3O3/c1-2-3-13-18(21(26)27)23-20(25)17-14-22-24(16-11-7-8-12-16)19(17)15-9-5-4-6-10-15/h2-6,9-10,14,16,18H,7-8,11-13H2,1H3,(H,23,25)(H,26,27)/b3-2+
InChIKeyGFYYDAWSOFQEDU-NSCUHMNNSA-N
XLogP3.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.81
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-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]-3-methoxypropanoic acid
CID 122108945
3-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 122107208
3-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid
CID 122107757
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693151
2-[2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]ethoxy]acetic acid
CID 122108850
2-[3-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 122108129
(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
CID 120692528
1-(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)piperidine-4-carboxylic acid
CID 122106902
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
CID 120693611
(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid
CID 120694214
(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid
CID 120694075

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid (CID 122108687) is (E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cnn(C2CCCC2)c1-c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid?
The InChIKey is GFYYDAWSOFQEDU-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-3-13-18(21(26)27)23-20(25)17-14-22-24(16-11-7-8-12-16)19(17)15-9-5-4-6-10-15/h2-6,9-10,14,16,18H,7-8,11-13H2,1H3,(H,23,25)(H,26,27)/b3-2+.
What are the key properties of (E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 122108687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).