(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid

C19H25N3O4 — CID 97187301

IUPAC(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
SMILESCOc1cccc([C@@H](C(=O)O)N2CCC(Cn3cccn3)CC2)c1OC
InChIInChI=1S/C19H25N3O4/c1-25-16-6-3-5-15(18(16)26-2)17(19(23)24)21-11-7-14(8-12-21)13-22-10-4-9-20-22/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyIPXNXKFYLIPHLJ-KRWDZBQOSA-N
MW359.43 g/mol
LogP2.44
Rot. Bonds7

About (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid

(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid (PubChem CID 97187301) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
PubChem CID97187301
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
SMILESCOc1cccc([C@@H](C(=O)O)N2CCC(Cn3cccn3)CC2)c1OC
InChIInChI=1S/C19H25N3O4/c1-25-16-6-3-5-15(18(16)26-2)17(19(23)24)21-11-7-14(8-12-21)13-22-10-4-9-20-22/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyIPXNXKFYLIPHLJ-KRWDZBQOSA-N
XLogP2.44
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic 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

2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
CID 84747599
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820
4-(pyrazol-1-ylmethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 90495359
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906661
2-(4-fluoro-2-methoxyphenyl)-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid
CID 72940551
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739
8-methoxy-2-methyl-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]quinoline
CID 133388481
ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate
CID 90495334
N-propan-2-yl-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 90495300
2-(5-fluoro-2-methoxyphenyl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)acetic acid
CID 46993219

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid (CID 97187301) is (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid is COc1cccc([C@@H](C(=O)O)N2CCC(Cn3cccn3)CC2)c1OC.
What is the InChIKey of (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid?
The InChIKey is IPXNXKFYLIPHLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-25-16-6-3-5-15(18(16)26-2)17(19(23)24)21-11-7-14(8-12-21)13-22-10-4-9-20-22/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid?
(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 97187301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).