(1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

C23H25N3O2 — CID 97126462

IUPAC(1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cnn(Cc2ccccc2)c1)N1CC[C@H](Cc2cccc(CO)c2)C1
InChIInChI=1S/C23H25N3O2/c27-17-21-8-4-7-19(12-21)11-20-9-10-25(14-20)23(28)22-13-24-26(16-22)15-18-5-2-1-3-6-18/h1-8,12-13,16,20,27H,9-11,14-15,17H2/t20-/m1/s1
InChIKeyMHIQNJGVSTZSTC-HXUWFJFHSA-N
MW375.47 g/mol
LogP3.13
Rot. Bonds6

About (1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

(1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 97126462) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
PubChem CID97126462
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cnn(Cc2ccccc2)c1)N1CC[C@H](Cc2cccc(CO)c2)C1
InChIInChI=1S/C23H25N3O2/c27-17-21-8-4-7-19(12-21)11-20-9-10-25(14-20)23(28)22-13-24-26(16-22)15-18-5-2-1-3-6-18/h1-8,12-13,16,20,27H,9-11,14-15,17H2/t20-/m1/s1
InChIKeyMHIQNJGVSTZSTC-HXUWFJFHSA-N
XLogP3.13
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636679
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 97193036
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
(5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97211126
2-(benzotriazol-2-yl)-1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97208320
(1-benzylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489971
(1-benzylpyrazol-4-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70718443
(1-benzylpyrazol-4-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698614
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 97201397
[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72901658
1-ethyl-4-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyridin-2-one
CID 97136366

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (CID 97126462) is (1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is O=C(c1cnn(Cc2ccccc2)c1)N1CC[C@H](Cc2cccc(CO)c2)C1.
What is the InChIKey of (1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is MHIQNJGVSTZSTC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O2/c27-17-21-8-4-7-19(12-21)11-20-9-10-25(14-20)23(28)22-13-24-26(16-22)15-18-5-2-1-3-6-18/h1-8,12-13,16,20,27H,9-11,14-15,17H2/t20-/m1/s1.
What are the key properties of (1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
(1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 375.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97126462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).