(5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C21H24N4O2 — CID 144793094

IUPAC(5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESCC(=O)N(C)CCC#Cc1cccc(-n2nc(C(N)=O)c3c2C[C@@H](C)C3)c1
InChIInChI=1S/C21H24N4O2/c1-14-11-18-19(12-14)25(23-20(18)21(22)27)17-9-6-8-16(13-17)7-4-5-10-24(3)15(2)26/h6,8-9,13-14H,5,10-12H2,1-3H3,(H2,22,27)/t14-/m0/s1
InChIKeyXKNLRQSUOFNXLA-AWEZNQCLSA-N
MW364.45 g/mol
LogP1.93
Rot. Bonds4

About (5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

(5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 144793094) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID144793094
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESCC(=O)N(C)CCC#Cc1cccc(-n2nc(C(N)=O)c3c2C[C@@H](C)C3)c1
InChIInChI=1S/C21H24N4O2/c1-14-11-18-19(12-14)25(23-20(18)21(22)27)17-9-6-8-16(13-17)7-4-5-10-24(3)15(2)26/h6,8-9,13-14H,5,10-12H2,1-3H3,(H2,22,27)/t14-/m0/s1
InChIKeyXKNLRQSUOFNXLA-AWEZNQCLSA-N
XLogP1.93
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 129155378
(6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793496
(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
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 129159760
(4R)-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-4-hydroxy-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793153
1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide
CID 144792839
1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide
CID 144793261
ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide
CID 158851091
ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate
CID 129159801
methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate
CID 118144303
ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 178148862
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
CID 126724950

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of (5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 144793094) is (5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for (5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is CC(=O)N(C)CCC#Cc1cccc(-n2nc(C(N)=O)c3c2C[C@@H](C)C3)c1.
What is the InChIKey of (5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is XKNLRQSUOFNXLA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-11-18-19(12-14)25(23-20(18)21(22)27)17-9-6-8-16(13-17)7-4-5-10-24(3)15(2)26/h6,8-9,13-14H,5,10-12H2,1-3H3,(H2,22,27)/t14-/m0/s1.
What are the key properties of (5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
(5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 144793094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).