1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H26N4O3 — CID 129159760

IUPAC1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)CC[C@@](O)(C#Cc1cccc(-n2nc(C(N)=O)c3c2CCCC3)c1)C=O
InChIInChI=1S/C22H26N4O3/c1-25(2)13-12-22(29,15-27)11-10-16-6-5-7-17(14-16)26-19-9-4-3-8-18(19)20(24-26)21(23)28/h5-7,14-15,29H,3-4,8-9,12-13H2,1-2H3,(H2,23,28)/t22-/m0/s1
InChIKeyOWASCTGLFXZPNR-QFIPXVFZSA-N
MW394.48 g/mol
LogP1.08
Rot. Bonds6

About 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 129159760) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID129159760
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)CC[C@@](O)(C#Cc1cccc(-n2nc(C(N)=O)c3c2CCCC3)c1)C=O
InChIInChI=1S/C22H26N4O3/c1-25(2)13-12-22(29,15-27)11-10-16-6-5-7-17(14-16)26-19-9-4-3-8-18(19)20(24-26)21(23)28/h5-7,14-15,29H,3-4,8-9,12-13H2,1-2H3,(H2,23,28)/t22-/m0/s1
InChIKeyOWASCTGLFXZPNR-QFIPXVFZSA-N
XLogP1.08
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
CID 126724950
1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 123989257
4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide
CID 130269903
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
CID 123217711
(4R)-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-4-hydroxy-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793153
(5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 144793094
1-(2-methyl-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 123591511
1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 78886335
(4S)-1-[3-[2-[(2R)-2-[2-[formyl(methyl)amino]ethyl]oxiran-2-yl]ethynyl]phenyl]-4-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 144793308
N-[3-(dimethylamino)propyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389156
methyl 8-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate
CID 130269996
1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide
CID 144793261

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 129159760) is 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is CN(C)CC[C@@](O)(C#Cc1cccc(-n2nc(C(N)=O)c3c2CCCC3)c1)C=O.
What is the InChIKey of 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is OWASCTGLFXZPNR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-25(2)13-12-22(29,15-27)11-10-16-6-5-7-17(14-16)26-19-9-4-3-8-18(19)20(24-26)21(23)28/h5-7,14-15,29H,3-4,8-9,12-13H2,1-2H3,(H2,23,28)/t22-/m0/s1.
What are the key properties of 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 129159760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).