N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide

C22H29N3O — CID 40777719

IUPACN-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide
SMILESCC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(C)(C)C)cc3)c2C)C1
InChIInChI=1S/C22H29N3O/c1-14-21(17-7-10-19(13-17)23-16(3)26)15(2)25(24-14)20-11-8-18(9-12-20)22(4,5)6/h7-12,17,19H,13H2,1-6H3,(H,23,26)/t17-,19-/m1/s1
InChIKeyNTOIKHONSFBMJT-IEBWSBKVSA-N
MW351.49 g/mol
LogP4.33
Rot. Bonds3

About N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide

N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide (PubChem CID 40777719) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide
PubChem CID40777719
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC NameN-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide
SMILESCC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(C)(C)C)cc3)c2C)C1
InChIInChI=1S/C22H29N3O/c1-14-21(17-7-10-19(13-17)23-16(3)26)15(2)25(24-14)20-11-8-18(9-12-20)22(4,5)6/h7-12,17,19H,13H2,1-6H3,(H,23,26)/t17-,19-/m1/s1
InChIKeyNTOIKHONSFBMJT-IEBWSBKVSA-N
XLogP4.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide?
The IUPAC name of N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide (CID 40777719) is N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide.
What is the SMILES notation for N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide?
The canonical SMILES for N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide is CC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(C)(C)C)cc3)c2C)C1.
What is the InChIKey of N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide?
The InChIKey is NTOIKHONSFBMJT-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H29N3O/c1-14-21(17-7-10-19(13-17)23-16(3)26)15(2)25(24-14)20-11-8-18(9-12-20)22(4,5)6/h7-12,17,19H,13H2,1-6H3,(H,23,26)/t17-,19-/m1/s1.
What are the key properties of N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide?
N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide has a molecular weight of 351.49 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide is sourced from PubChem (CID 40777719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).