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

C21H26N4O2 — CID 11857078

IUPAC2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NCC3CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H26N4O2/c1-12-19-17(9-21(2,3)10-18(19)26)25(24-12)14-6-7-15(20(22)27)16(8-14)23-11-13-4-5-13/h6-8,13,23H,4-5,9-11H2,1-3H3,(H2,22,27)
InChIKeyXSTFVJMQBHIAEO-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.26
Rot. Bonds5

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

2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 11857078) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID11857078
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NCC3CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H26N4O2/c1-12-19-17(9-21(2,3)10-18(19)26)25(24-12)14-6-7-15(20(22)27)16(8-14)23-11-13-4-5-13/h6-8,13,23H,4-5,9-11H2,1-3H3,(H2,22,27)
InChIKeyXSTFVJMQBHIAEO-UHFFFAOYSA-N
XLogP3.26
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 11857078) is 2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NCC3CC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is XSTFVJMQBHIAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-12-19-17(9-21(2,3)10-18(19)26)25(24-12)14-6-7-15(20(22)27)16(8-14)23-11-13-4-5-13/h6-8,13,23H,4-5,9-11H2,1-3H3,(H2,22,27).
What are the key properties of 2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 366.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 11857078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).