1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide

C21H20N6O3 — CID 122508452

IUPAC1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide
SMILESCc1[nH]ncc1-c1cn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)=O
InChIInChI=1S/C21H20N6O3/c1-13-16(11-23-24-13)17-12-27(25-18(17)19(22)28)15-5-3-4-14(10-15)6-7-21(30)8-9-26(2)20(21)29/h3-5,10-12,30H,8-9H2,1-2H3,(H2,22,28)(H,23,24)/t21-/m0/s1
InChIKeyNLHLDRQSXFLCFO-NRFANRHFSA-N
MW404.43 g/mol
LogP0.61
Rot. Bonds3

About 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide

1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide (PubChem CID 122508452) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide
PubChem CID122508452
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide
SMILESCc1[nH]ncc1-c1cn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)=O
InChIInChI=1S/C21H20N6O3/c1-13-16(11-23-24-13)17-12-27(25-18(17)19(22)28)15-5-3-4-14(10-15)6-7-21(30)8-9-26(2)20(21)29/h3-5,10-12,30H,8-9H2,1-2H3,(H2,22,28)(H,23,24)/t21-/m0/s1
InChIKeyNLHLDRQSXFLCFO-NRFANRHFSA-N
XLogP0.61
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide (CID 122508452) is 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide is Cc1[nH]ncc1-c1cn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)=O.
What is the InChIKey of 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide?
The InChIKey is NLHLDRQSXFLCFO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13-16(11-23-24-13)17-12-27(25-18(17)19(22)28)15-5-3-4-14(10-15)6-7-21(30)8-9-26(2)20(21)29/h3-5,10-12,30H,8-9H2,1-2H3,(H2,22,28)(H,23,24)/t21-/m0/s1.
What are the key properties of 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide?
1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 122508452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).