1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole

C16H21N3 — CID 124607305

IUPAC1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole
SMILESc1ccc(C[C@H]2CCN(CCn3cccn3)C2)cc1
InChIInChI=1S/C16H21N3/c1-2-5-15(6-3-1)13-16-7-10-18(14-16)11-12-19-9-4-8-17-19/h1-6,8-9,16H,7,10-14H2/t16-/m1/s1
InChIKeyHVNJEBZDZXIXTA-MRXNPFEDSA-N
MW255.37 g/mol
LogP2.45
Rot. Bonds5

About 1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole

1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole (PubChem CID 124607305) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole.

Molecular Properties

Compound Name1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole
PubChem CID124607305
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole
SMILESc1ccc(C[C@H]2CCN(CCn3cccn3)C2)cc1
InChIInChI=1S/C16H21N3/c1-2-5-15(6-3-1)13-16-7-10-18(14-16)11-12-19-9-4-8-17-19/h1-6,8-9,16H,7,10-14H2/t16-/m1/s1
InChIKeyHVNJEBZDZXIXTA-MRXNPFEDSA-N
XLogP2.45
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole?
The IUPAC name of 1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole (CID 124607305) is 1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole.
What is the SMILES notation for 1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole?
The canonical SMILES for 1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole is c1ccc(C[C@H]2CCN(CCn3cccn3)C2)cc1.
What is the InChIKey of 1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole?
The InChIKey is HVNJEBZDZXIXTA-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21N3/c1-2-5-15(6-3-1)13-16-7-10-18(14-16)11-12-19-9-4-8-17-19/h1-6,8-9,16H,7,10-14H2/t16-/m1/s1.
What are the key properties of 1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole?
1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole has a molecular weight of 255.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole is sourced from PubChem (CID 124607305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).