(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol

C20H29N3O2 — CID 72902481

IUPAC(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol
SMILESCOC[C@]1(O)CCN(Cc2cnn(-c3cccc(C)c3)c2)CC1(C)C
InChIInChI=1S/C20H29N3O2/c1-16-6-5-7-18(10-16)23-13-17(11-21-23)12-22-9-8-20(24,15-25-4)19(2,3)14-22/h5-7,10-11,13,24H,8-9,12,14-15H2,1-4H3/t20-/m1/s1
InChIKeyFJADMBVAKOGYEC-HXUWFJFHSA-N
MW343.47 g/mol
LogP2.79
Rot. Bonds5

About (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol

(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol (PubChem CID 72902481) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol
PubChem CID72902481
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol
SMILESCOC[C@]1(O)CCN(Cc2cnn(-c3cccc(C)c3)c2)CC1(C)C
InChIInChI=1S/C20H29N3O2/c1-16-6-5-7-18(10-16)23-13-17(11-21-23)12-22-9-8-20(24,15-25-4)19(2,3)14-22/h5-7,10-11,13,24H,8-9,12,14-15H2,1-4H3/t20-/m1/s1
InChIKeyFJADMBVAKOGYEC-HXUWFJFHSA-N
XLogP2.79
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol?
The IUPAC name of (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol (CID 72902481) is (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol.
What is the SMILES notation for (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol?
The canonical SMILES for (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol is COC[C@]1(O)CCN(Cc2cnn(-c3cccc(C)c3)c2)CC1(C)C.
What is the InChIKey of (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol?
The InChIKey is FJADMBVAKOGYEC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-16-6-5-7-18(10-16)23-13-17(11-21-23)12-22-9-8-20(24,15-25-4)19(2,3)14-22/h5-7,10-11,13,24H,8-9,12,14-15H2,1-4H3/t20-/m1/s1.
What are the key properties of (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol?
(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol has a molecular weight of 343.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 72902481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).