(5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide

C20H26N4O — CID 26224065

IUPAC(5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC=CCN[C@@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1
InChIInChI=1S/C20H26N4O/c1-4-12-21-16-10-11-18-17(13-16)19(22-24(18)3)20(25)23(2)14-15-8-6-5-7-9-15/h4-9,16,21H,1,10-14H2,2-3H3/t16-/m1/s1
InChIKeyBFXRDANCNWEUAS-MRXNPFEDSA-N
MW338.46 g/mol
LogP2.33
Rot. Bonds6

About (5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide

(5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 26224065) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID26224065
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC=CCN[C@@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1
InChIInChI=1S/C20H26N4O/c1-4-12-21-16-10-11-18-17(13-16)19(22-24(18)3)20(25)23(2)14-15-8-6-5-7-9-15/h4-9,16,21H,1,10-14H2,2-3H3/t16-/m1/s1
InChIKeyBFXRDANCNWEUAS-MRXNPFEDSA-N
XLogP2.33
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-[2-(dimethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159102
(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 51633358
N-benzyl-5-(cyclopropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164837
(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26143065
N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162273
N-benzyl-5-hydroxy-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 131952523
N-benzyl-5-(dimethylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162365
(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26228323
N-benzyl-N,1-dimethyl-5-(3-morpholin-4-ylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163436
N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 158648744
(5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26230244
5-[(4-fluorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162389

Frequently Asked Questions

What is the IUPAC name of (5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 26224065) is (5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide is C=CCN[C@@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1.
What is the InChIKey of (5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is BFXRDANCNWEUAS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N4O/c1-4-12-21-16-10-11-18-17(13-16)19(22-24(18)3)20(25)23(2)14-15-8-6-5-7-9-15/h4-9,16,21H,1,10-14H2,2-3H3/t16-/m1/s1.
What are the key properties of (5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 26224065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).