2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C22H26N4O2 — CID 11854433

IUPAC2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CC=CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H26N4O2/c1-13-20-18(11-22(2,3)12-19(20)27)26(25-13)15-8-9-16(21(23)28)17(10-15)24-14-6-4-5-7-14/h4-5,8-10,14,24H,6-7,11-12H2,1-3H3,(H2,23,28)
InChIKeyORECSGYHBYSKEA-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.57
Rot. Bonds4

About 2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 11854433) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID11854433
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CC=CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H26N4O2/c1-13-20-18(11-22(2,3)12-19(20)27)26(25-13)15-8-9-16(21(23)28)17(10-15)24-14-6-4-5-7-14/h4-5,8-10,14,24H,6-7,11-12H2,1-3H3,(H2,23,28)
InChIKeyORECSGYHBYSKEA-UHFFFAOYSA-N
XLogP3.57
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 11854433) is 2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NC3CC=CC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is ORECSGYHBYSKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-13-20-18(11-22(2,3)12-19(20)27)26(25-13)15-8-9-16(21(23)28)17(10-15)24-14-6-4-5-7-14/h4-5,8-10,14,24H,6-7,11-12H2,1-3H3,(H2,23,28).
What are the key properties of 2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 378.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 11854433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).