2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid

C19H19N3O2 — CID 86784996

IUPAC2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid
SMILESCc1ccc(C(NCc2cnn(-c3ccccc3)c2)C(=O)O)cc1
InChIInChI=1S/C19H19N3O2/c1-14-7-9-16(10-8-14)18(19(23)24)20-11-15-12-21-22(13-15)17-5-3-2-4-6-17/h2-10,12-13,18,20H,11H2,1H3,(H,23,24)
InChIKeyMNJOGNHLYWAOKH-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.10
Rot. Bonds6

About 2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid

2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid (PubChem CID 86784996) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid
PubChem CID86784996
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid
SMILESCc1ccc(C(NCc2cnn(-c3ccccc3)c2)C(=O)O)cc1
InChIInChI=1S/C19H19N3O2/c1-14-7-9-16(10-8-14)18(19(23)24)20-11-15-12-21-22(13-15)17-5-3-2-4-6-17/h2-10,12-13,18,20H,11H2,1H3,(H,23,24)
InChIKeyMNJOGNHLYWAOKH-UHFFFAOYSA-N
XLogP3.10
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
2-[(4-methylphenyl)methylamino]-2-phenylacetic acid
CID 55036353
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537
3-(ethylamino)-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 62838193
2-[(1-phenylpyrazol-4-yl)methylamino]-N-propylpropanamide
CID 43225383
N-[(1-phenylpyrazol-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 60718562
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 60998462
2-phenyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetamide
CID 51336196
(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid?
The IUPAC name of 2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid (CID 86784996) is 2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid.
What is the SMILES notation for 2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid?
The canonical SMILES for 2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid is Cc1ccc(C(NCc2cnn(-c3ccccc3)c2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid?
The InChIKey is MNJOGNHLYWAOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-14-7-9-16(10-8-14)18(19(23)24)20-11-15-12-21-22(13-15)17-5-3-2-4-6-17/h2-10,12-13,18,20H,11H2,1H3,(H,23,24).
What are the key properties of 2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid?
2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid has a molecular weight of 321.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid is sourced from PubChem (CID 86784996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).