N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide

C21H30N4O — CID 72861101

IUPACN-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(Cc2ccccc2-n2nc(C)cc2C)C[C@H]1C(C)C
InChIInChI=1S/C21H30N4O/c1-14(2)19-12-24(13-20(19)22-17(5)26)11-18-8-6-7-9-21(18)25-16(4)10-15(3)23-25/h6-10,14,19-20H,11-13H2,1-5H3,(H,22,26)/t19-,20+/m0/s1
InChIKeyOSXWDJKSXKPQLC-VQTJNVASSA-N
MW354.50 g/mol
LogP3.08
Rot. Bonds5

About N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide (PubChem CID 72861101) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
PubChem CID72861101
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC NameN-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(Cc2ccccc2-n2nc(C)cc2C)C[C@H]1C(C)C
InChIInChI=1S/C21H30N4O/c1-14(2)19-12-24(13-20(19)22-17(5)26)11-18-8-6-7-9-21(18)25-16(4)10-15(3)23-25/h6-10,14,19-20H,11-13H2,1-5H3,(H,22,26)/t19-,20+/m0/s1
InChIKeyOSXWDJKSXKPQLC-VQTJNVASSA-N
XLogP3.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide (CID 72861101) is N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(Cc2ccccc2-n2nc(C)cc2C)C[C@H]1C(C)C.
What is the InChIKey of N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The InChIKey is OSXWDJKSXKPQLC-VQTJNVASSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14(2)19-12-24(13-20(19)22-17(5)26)11-18-8-6-7-9-21(18)25-16(4)10-15(3)23-25/h6-10,14,19-20H,11-13H2,1-5H3,(H,22,26)/t19-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide has a molecular weight of 354.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 72861101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).