N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H32N4O — CID 45163312

IUPACN-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCNC(=O)c1nn(CCc2ccccc2)c2c1CC(NCCC(C)C)CC2
InChIInChI=1S/C22H32N4O/c1-16(2)11-13-24-18-9-10-20-19(15-18)21(22(27)23-3)25-26(20)14-12-17-7-5-4-6-8-17/h4-8,16,18,24H,9-15H2,1-3H3,(H,23,27)
InChIKeyFJBLVEKLLMUMHL-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.98
Rot. Bonds8

About N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45163312) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45163312
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC NameN-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCNC(=O)c1nn(CCc2ccccc2)c2c1CC(NCCC(C)C)CC2
InChIInChI=1S/C22H32N4O/c1-16(2)11-13-24-18-9-10-20-19(15-18)21(22(27)23-3)25-26(20)14-12-17-7-5-4-6-8-17/h4-8,16,18,24H,9-15H2,1-3H3,(H,23,27)
InChIKeyFJBLVEKLLMUMHL-UHFFFAOYSA-N
XLogP2.98
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45163312) is N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CNC(=O)c1nn(CCc2ccccc2)c2c1CC(NCCC(C)C)CC2.
What is the InChIKey of N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is FJBLVEKLLMUMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-16(2)11-13-24-18-9-10-20-19(15-18)21(22(27)23-3)25-26(20)14-12-17-7-5-4-6-8-17/h4-8,16,18,24H,9-15H2,1-3H3,(H,23,27).
What are the key properties of N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 368.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(3-methylbutylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45163312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).