[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone

C22H23N3O2 — CID 166616660

IUPAC[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCC(Cc2ccc(O)cc2)C1
InChIInChI=1S/C22H23N3O2/c1-24-21(14-20(23-24)18-5-3-2-4-6-18)22(27)25-12-11-17(15-25)13-16-7-9-19(26)10-8-16/h2-10,14,17,26H,11-13,15H2,1H3
InChIKeyAXJAAXIACXTMRU-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.50
Rot. Bonds4

About [3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone

[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (PubChem CID 166616660) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is [3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
PubChem CID166616660
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCC(Cc2ccc(O)cc2)C1
InChIInChI=1S/C22H23N3O2/c1-24-21(14-20(23-24)18-5-3-2-4-6-18)22(27)25-12-11-17(15-25)13-16-7-9-19(26)10-8-16/h2-10,14,17,26H,11-13,15H2,1H3
InChIKeyAXJAAXIACXTMRU-UHFFFAOYSA-N
XLogP3.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(imidazol-1-ylmethyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 90493177
(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 99979577
[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 166374697
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 166622260
[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 90493280
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 90584942
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 154576707
1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 166612520
(1-methyl-3-phenylpyrazol-5-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257218
(2,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66128203
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 124760622
6-methyl-4-[(3S)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877851

Frequently Asked Questions

What is the IUPAC name of [3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The IUPAC name of [3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (CID 166616660) is [3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.
What is the SMILES notation for [3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The canonical SMILES for [3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(Cc2ccc(O)cc2)C1.
What is the InChIKey of [3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The InChIKey is AXJAAXIACXTMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-24-21(14-20(23-24)18-5-3-2-4-6-18)22(27)25-12-11-17(15-25)13-16-7-9-19(26)10-8-16/h2-10,14,17,26H,11-13,15H2,1H3.
What are the key properties of [3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone has a molecular weight of 361.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is sourced from PubChem (CID 166616660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).