(3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid

C18H29N3O4 — CID 163315681

IUPAC(3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)c2cc(CC(C)C)nn2C)CC[C@@H]1O
InChIInChI=1S/C18H29N3O4/c1-5-7-18(17(24)25)11-21(8-6-15(18)22)16(23)14-10-13(9-12(2)3)19-20(14)4/h10,12,15,22H,5-9,11H2,1-4H3,(H,24,25)/t15-,18+/m0/s1
InChIKeyYYANYRKJLWWNTP-MAUKXSAKSA-N
MW351.45 g/mol
LogP1.70
Rot. Bonds6

About (3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 163315681) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID163315681
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)c2cc(CC(C)C)nn2C)CC[C@@H]1O
InChIInChI=1S/C18H29N3O4/c1-5-7-18(17(24)25)11-21(8-6-15(18)22)16(23)14-10-13(9-12(2)3)19-20(14)4/h10,12,15,22H,5-9,11H2,1-4H3,(H,24,25)/t15-,18+/m0/s1
InChIKeyYYANYRKJLWWNTP-MAUKXSAKSA-N
XLogP1.70
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid (CID 163315681) is (3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(C(=O)c2cc(CC(C)C)nn2C)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is YYANYRKJLWWNTP-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-5-7-18(17(24)25)11-21(8-6-15(18)22)16(23)14-10-13(9-12(2)3)19-20(14)4/h10,12,15,22H,5-9,11H2,1-4H3,(H,24,25)/t15-,18+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163315681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).