(2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid

C17H23N3O2 — CID 97202350

IUPAC(2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid
SMILESCCc1cccc([C@H](C(=O)O)N(C)Cc2c(C)n[nH]c2C)c1
InChIInChI=1S/C17H23N3O2/c1-5-13-7-6-8-14(9-13)16(17(21)22)20(4)10-15-11(2)18-19-12(15)3/h6-9,16H,5,10H2,1-4H3,(H,18,19)(H,21,22)/t16-/m1/s1
InChIKeyCNLSFXKIMXZOQH-MRXNPFEDSA-N
MW301.39 g/mol
LogP2.85
Rot. Bonds6

About (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid

(2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid (PubChem CID 97202350) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid
PubChem CID97202350
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid
SMILESCCc1cccc([C@H](C(=O)O)N(C)Cc2c(C)n[nH]c2C)c1
InChIInChI=1S/C17H23N3O2/c1-5-13-7-6-8-14(9-13)16(17(21)22)20(4)10-15-11(2)18-19-12(15)3/h6-9,16H,5,10H2,1-4H3,(H,18,19)(H,21,22)/t16-/m1/s1
InChIKeyCNLSFXKIMXZOQH-MRXNPFEDSA-N
XLogP2.85
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid?
The IUPAC name of (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid (CID 97202350) is (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid.
What is the SMILES notation for (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid?
The canonical SMILES for (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid is CCc1cccc([C@H](C(=O)O)N(C)Cc2c(C)n[nH]c2C)c1.
What is the InChIKey of (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid?
The InChIKey is CNLSFXKIMXZOQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-5-13-7-6-8-14(9-13)16(17(21)22)20(4)10-15-11(2)18-19-12(15)3/h6-9,16H,5,10H2,1-4H3,(H,18,19)(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid?
(2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid has a molecular weight of 301.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid is sourced from PubChem (CID 97202350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).