(3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C16H27N3O3 — CID 97117561

IUPAC(3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCCc1cc(CN2CCC[C@@](CCCOC)(C(=O)O)C2)[nH]n1
InChIInChI=1S/C16H27N3O3/c1-3-13-10-14(18-17-13)11-19-8-4-6-16(12-19,15(20)21)7-5-9-22-2/h10H,3-9,11-12H2,1-2H3,(H,17,18)(H,20,21)/t16-/m0/s1
InChIKeyNKWCPTHKDZFWOL-INIZCTEOSA-N
MW309.41 g/mol
LogP2.07
Rot. Bonds8

About (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

(3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 97117561) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID97117561
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCCc1cc(CN2CCC[C@@](CCCOC)(C(=O)O)C2)[nH]n1
InChIInChI=1S/C16H27N3O3/c1-3-13-10-14(18-17-13)11-19-8-4-6-16(12-19,15(20)21)7-5-9-22-2/h10H,3-9,11-12H2,1-2H3,(H,17,18)(H,20,21)/t16-/m0/s1
InChIKeyNKWCPTHKDZFWOL-INIZCTEOSA-N
XLogP2.07
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72904377
ethyl (3R)-3-(2-methoxyethyl)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidine-3-carboxylate
CID 42520187
(3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 97132553
(3R)-3-(3-methoxypropyl)-1-[(3-methylpyrazin-2-yl)methyl]piperidine-3-carboxylic acid
CID 97132464
1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 70764061
3-(3-methoxypropyl)-1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 72852523
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
CID 97133834
(3R)-3-(2-methoxyethyl)-1-[(4-methoxy-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 97146296
(3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid
CID 97117701
(3R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97123160
(3R)-3-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylic acid
CID 97115195

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 97117561) is (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid is CCc1cc(CN2CCC[C@@](CCCOC)(C(=O)O)C2)[nH]n1.
What is the InChIKey of (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is NKWCPTHKDZFWOL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-3-13-10-14(18-17-13)11-19-8-4-6-16(12-19,15(20)21)7-5-9-22-2/h10H,3-9,11-12H2,1-2H3,(H,17,18)(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
(3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97117561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).