(3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol

C12H21N3O — CID 66291137

IUPAC(3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCCC(C)n1ccc(CN2CC[C@H](O)C2)n1
InChIInChI=1S/C12H21N3O/c1-3-10(2)15-7-4-11(13-15)8-14-6-5-12(16)9-14/h4,7,10,12,16H,3,5-6,8-9H2,1-2H3/t10?,12-/m0/s1
InChIKeyZDDPGKHOCAXURE-KFJBMODSSA-N
MW223.32 g/mol
LogP1.42
Rot. Bonds4

About (3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol

(3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 66291137) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
PubChem CID66291137
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCCC(C)n1ccc(CN2CC[C@H](O)C2)n1
InChIInChI=1S/C12H21N3O/c1-3-10(2)15-7-4-11(13-15)8-14-6-5-12(16)9-14/h4,7,10,12,16H,3,5-6,8-9H2,1-2H3/t10?,12-/m0/s1
InChIKeyZDDPGKHOCAXURE-KFJBMODSSA-N
XLogP1.42
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 64777101
3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole
CID 80676536
3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole
CID 80691044
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-ethylpiperidin-4-amine
CID 64801541
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine
CID 64778789
3-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-4-ol
CID 114502495
3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-ol
CID 114502720
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidin-4-ol
CID 81116268
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-3-amine
CID 64785981
methyl 2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]acetate
CID 115537733
2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid
CID 64785581
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 64785002

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 66291137) is (3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol is CCC(C)n1ccc(CN2CC[C@H](O)C2)n1.
What is the InChIKey of (3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol?
The InChIKey is ZDDPGKHOCAXURE-KFJBMODSSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-10(2)15-7-4-11(13-15)8-14-6-5-12(16)9-14/h4,7,10,12,16H,3,5-6,8-9H2,1-2H3/t10?,12-/m0/s1.
What are the key properties of (3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol?
(3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 223.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66291137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).