3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide

C22H32N6O3 — CID 166423328

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NC[C@H]2CC(=O)N(CCOC)[C@@H]2c2cnn(C(C)C)c2)N=N1
InChIInChI=1S/C22H32N6O3/c1-5-6-8-22(25-26-22)9-7-19(29)23-13-17-12-20(30)27(10-11-31-4)21(17)18-14-24-28(15-18)16(2)3/h1,14-17,21H,6-13H2,2-4H3,(H,23,29)/t17-,21+/m1/s1
InChIKeyVNSHSKXROHMQTF-UTKZUKDTSA-N
MW428.54 g/mol
LogP2.47
Rot. Bonds12

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide (PubChem CID 166423328) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide
PubChem CID166423328
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NC[C@H]2CC(=O)N(CCOC)[C@@H]2c2cnn(C(C)C)c2)N=N1
InChIInChI=1S/C22H32N6O3/c1-5-6-8-22(25-26-22)9-7-19(29)23-13-17-12-20(30)27(10-11-31-4)21(17)18-14-24-28(15-18)16(2)3/h1,14-17,21H,6-13H2,2-4H3,(H,23,29)/t17-,21+/m1/s1
InChIKeyVNSHSKXROHMQTF-UTKZUKDTSA-N
XLogP2.47
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide (CID 166423328) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide is C#CCCC1(CCC(=O)NC[C@H]2CC(=O)N(CCOC)[C@@H]2c2cnn(C(C)C)c2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide?
The InChIKey is VNSHSKXROHMQTF-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-5-6-8-22(25-26-22)9-7-19(29)23-13-17-12-20(30)27(10-11-31-4)21(17)18-14-24-28(15-18)16(2)3/h1,14-17,21H,6-13H2,2-4H3,(H,23,29)/t17-,21+/m1/s1.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide has a molecular weight of 428.54 g/mol, XLogP of 2.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 166423328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).