2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid

C16H21N3O2 — CID 125443434

IUPAC2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid
SMILESCc1c(-c2ccc([C@H](C)N(C)C)cc2)cnn1CC(=O)O
InChIInChI=1S/C16H21N3O2/c1-11(18(3)4)13-5-7-14(8-6-13)15-9-17-19(12(15)2)10-16(20)21/h5-9,11H,10H2,1-4H3,(H,20,21)/t11-/m0/s1
InChIKeyOGQQCQQUPDORDJ-NSHDSACASA-N
MW287.36 g/mol
LogP2.57
Rot. Bonds5

About 2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid

2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid (PubChem CID 125443434) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid
PubChem CID125443434
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid
SMILESCc1c(-c2ccc([C@H](C)N(C)C)cc2)cnn1CC(=O)O
InChIInChI=1S/C16H21N3O2/c1-11(18(3)4)13-5-7-14(8-6-13)15-9-17-19(12(15)2)10-16(20)21/h5-9,11H,10H2,1-4H3,(H,20,21)/t11-/m0/s1
InChIKeyOGQQCQQUPDORDJ-NSHDSACASA-N
XLogP2.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid (CID 125443434) is 2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid is Cc1c(-c2ccc([C@H](C)N(C)C)cc2)cnn1CC(=O)O.
What is the InChIKey of 2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid?
The InChIKey is OGQQCQQUPDORDJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(18(3)4)13-5-7-14(8-6-13)15-9-17-19(12(15)2)10-16(20)21/h5-9,11H,10H2,1-4H3,(H,20,21)/t11-/m0/s1.
What are the key properties of 2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid?
2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-5-methylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 125443434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).