4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

C17H19N3O5 — CID 50973523

IUPAC4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C17H19N3O5/c21-13-8-20(7-11-6-18-19-16(11)17(22)23)4-3-12(13)10-1-2-14-15(5-10)25-9-24-14/h1-2,5-6,12-13,21H,3-4,7-9H2,(H,18,19)(H,22,23)/t12-,13+/m0/s1
InChIKeyWNZGPYLPZJBGTC-QWHCGFSZSA-N
MW345.36 g/mol
LogP1.19
Rot. Bonds4

About 4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 50973523) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID50973523
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C17H19N3O5/c21-13-8-20(7-11-6-18-19-16(11)17(22)23)4-3-12(13)10-1-2-14-15(5-10)25-9-24-14/h1-2,5-6,12-13,21H,3-4,7-9H2,(H,18,19)(H,22,23)/t12-,13+/m0/s1
InChIKeyWNZGPYLPZJBGTC-QWHCGFSZSA-N
XLogP1.19
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
CID 56713649
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
CID 50949951
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 50971136
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
CID 50977076
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
CID 50968231
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
3-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56713225
4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)piperidin-3-ol
CID 56722210
2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 50963039
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
CID 56717051
(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
CID 154886027

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (CID 50973523) is 4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1.
What is the InChIKey of 4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is WNZGPYLPZJBGTC-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H19N3O5/c21-13-8-20(7-11-6-18-19-16(11)17(22)23)4-3-12(13)10-1-2-14-15(5-10)25-9-24-14/h1-2,5-6,12-13,21H,3-4,7-9H2,(H,18,19)(H,22,23)/t12-,13+/m0/s1.
What are the key properties of 4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 50973523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).