(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

C22H24N4O3 — CID 144793308

IUPAC(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
SMILESC[C@H]1CCc2c1c(C(N)=O)nn2-c1cccc(C#C[C@]2(CCN(C)C=O)CO2)c1
InChIInChI=1S/C22H24N4O3/c1-15-6-7-18-19(15)20(21(23)28)24-26(18)17-5-3-4-16(12-17)8-9-22(13-29-22)10-11-25(2)14-27/h3-5,12,14-15H,6-7,10-11,13H2,1-2H3,(H2,23,28)/t15-,22-/m0/s1
InChIKeyBCNPVZVHVLTGBQ-NYHFZMIOSA-N
MW392.46 g/mol
LogP1.62
Rot. Bonds6

About (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

(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 (PubChem CID 144793308) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144793308
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name(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
SMILESC[C@H]1CCc2c1c(C(N)=O)nn2-c1cccc(C#C[C@]2(CCN(C)C=O)CO2)c1
InChIInChI=1S/C22H24N4O3/c1-15-6-7-18-19(15)20(21(23)28)24-26(18)17-5-3-4-16(12-17)8-9-22(13-29-22)10-11-25(2)14-27/h3-5,12,14-15H,6-7,10-11,13H2,1-2H3,(H2,23,28)/t15-,22-/m0/s1
InChIKeyBCNPVZVHVLTGBQ-NYHFZMIOSA-N
XLogP1.62
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
CID 123217711
(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
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 129159760
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
(4R)-4-amino-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 125481313
5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide
CID 123999143
1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 123989257
1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide
CID 144793261
1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-methylidene-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 157302259

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCc2c1c(C(N)=O)nn2-c1cccc(C#C[C@]2(CCN(C)C=O)CO2)c1.
What is the InChIKey of (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?
The InChIKey is BCNPVZVHVLTGBQ-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-6-7-18-19(15)20(21(23)28)24-26(18)17-5-3-4-16(12-17)8-9-22(13-29-22)10-11-25(2)14-27/h3-5,12,14-15H,6-7,10-11,13H2,1-2H3,(H2,23,28)/t15-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.46 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144793308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).