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

C22H32N4O — CID 45165215

IUPAC1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC(C)CCNC1CCc2c(c(C(=O)NCCc3ccccc3)nn2C)C1
InChIInChI=1S/C22H32N4O/c1-16(2)11-13-23-18-9-10-20-19(15-18)21(25-26(20)3)22(27)24-14-12-17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3,(H,24,27)
InChIKeyLLMOFHDCQJYWFB-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.89
Rot. Bonds8

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

1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45165215) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45165215
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC(C)CCNC1CCc2c(c(C(=O)NCCc3ccccc3)nn2C)C1
InChIInChI=1S/C22H32N4O/c1-16(2)11-13-23-18-9-10-20-19(15-18)21(25-26(20)3)22(27)24-14-12-17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3,(H,24,27)
InChIKeyLLMOFHDCQJYWFB-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-(2-phenylethyl)-5-(propan-2-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165012
1-methyl-5-(3-methylbutylamino)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160325
N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160989
N-benzyl-5-[2-(dimethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159102
5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160583
(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 51633358
N-[(2-fluorophenyl)methyl]-5-(3-hydroxypropylamino)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164628
1-benzyl-N,N-dimethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165010
N,1-dimethyl-5-[2-(4-phenylpiperidin-1-yl)ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162379
(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26143065
[1-methyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 122684082
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45165215) is 1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CC(C)CCNC1CCc2c(c(C(=O)NCCc3ccccc3)nn2C)C1.
What is the InChIKey of 1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is LLMOFHDCQJYWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-16(2)11-13-23-18-9-10-20-19(15-18)21(25-26(20)3)22(27)24-14-12-17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3,(H,24,27).
What are the key properties of 1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 368.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45165215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).