(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol

C21H30N4O — CID 87053365

IUPAC(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol
SMILESCc1c(CN2CCC(O)(c3ccccc3)[C@H](N3CCCC3)C2)cnn1C
InChIInChI=1S/C21H30N4O/c1-17-18(14-22-23(17)2)15-24-13-10-21(26,19-8-4-3-5-9-19)20(16-24)25-11-6-7-12-25/h3-5,8-9,14,20,26H,6-7,10-13,15-16H2,1-2H3/t20-,21?/m1/s1
InChIKeyMCCHSDFMDFJWSF-VQCQRNETSA-N
MW354.50 g/mol
LogP2.29
Rot. Bonds4

About (3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol

(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol (PubChem CID 87053365) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol.

Molecular Properties

Compound Name(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol
PubChem CID87053365
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol
SMILESCc1c(CN2CCC(O)(c3ccccc3)[C@H](N3CCCC3)C2)cnn1C
InChIInChI=1S/C21H30N4O/c1-17-18(14-22-23(17)2)15-24-13-10-21(26,19-8-4-3-5-9-19)20(16-24)25-11-6-7-12-25/h3-5,8-9,14,20,26H,6-7,10-13,15-16H2,1-2H3/t20-,21?/m1/s1
InChIKeyMCCHSDFMDFJWSF-VQCQRNETSA-N
XLogP2.29
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol?
The IUPAC name of (3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol (CID 87053365) is (3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol.
What is the SMILES notation for (3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol?
The canonical SMILES for (3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol is Cc1c(CN2CCC(O)(c3ccccc3)[C@H](N3CCCC3)C2)cnn1C.
What is the InChIKey of (3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol?
The InChIKey is MCCHSDFMDFJWSF-VQCQRNETSA-N. The full InChI is InChI=1S/C21H30N4O/c1-17-18(14-22-23(17)2)15-24-13-10-21(26,19-8-4-3-5-9-19)20(16-24)25-11-6-7-12-25/h3-5,8-9,14,20,26H,6-7,10-13,15-16H2,1-2H3/t20-,21?/m1/s1.
What are the key properties of (3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol?
(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol has a molecular weight of 354.50 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol is sourced from PubChem (CID 87053365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).