5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one

C19H25N3O4 — CID 155912436

IUPAC5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
SMILESCCC[C@]1(CO)CCN(C(=O)c2cc(=O)n(-c3ccccc3)[nH]2)C[C@@H]1O
InChIInChI=1S/C19H25N3O4/c1-2-8-19(13-23)9-10-21(12-16(19)24)18(26)15-11-17(25)22(20-15)14-6-4-3-5-7-14/h3-7,11,16,20,23-24H,2,8-10,12-13H2,1H3/t16-,19+/m0/s1
InChIKeyRZCFVGHEAYXDAI-QFBILLFUSA-N
MW359.43 g/mol
LogP1.15
Rot. Bonds5

About 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one

5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 155912436) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID155912436
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
SMILESCCC[C@]1(CO)CCN(C(=O)c2cc(=O)n(-c3ccccc3)[nH]2)C[C@@H]1O
InChIInChI=1S/C19H25N3O4/c1-2-8-19(13-23)9-10-21(12-16(19)24)18(26)15-11-17(25)22(20-15)14-6-4-3-5-7-14/h3-7,11,16,20,23-24H,2,8-10,12-13H2,1H3/t16-,19+/m0/s1
InChIKeyRZCFVGHEAYXDAI-QFBILLFUSA-N
XLogP1.15
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 155499872
3-chloro-5-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 155909423
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 155915724
(1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133132481
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 164691604
(6R,11S)-11-hydroxy-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 164688259
5-[4-(2-methylpropyl)piperazine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 166390984
(6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95870108
5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 118782662
(3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol
CID 155912185
N-ethyl-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 54252922
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 155501888

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one (CID 155912436) is 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one is CCC[C@]1(CO)CCN(C(=O)c2cc(=O)n(-c3ccccc3)[nH]2)C[C@@H]1O.
What is the InChIKey of 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is RZCFVGHEAYXDAI-QFBILLFUSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-2-8-19(13-23)9-10-21(12-16(19)24)18(26)15-11-17(25)22(20-15)14-6-4-3-5-7-14/h3-7,11,16,20,23-24H,2,8-10,12-13H2,1H3/t16-,19+/m0/s1.
What are the key properties of 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one?
5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 359.43 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 155912436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).