4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid

C15H18FN3O2 — CID 43787612

IUPAC4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
SMILESCC(C)c1nn(C)cc1CNc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H18FN3O2/c1-9(2)14-11(8-19(3)18-14)7-17-13-6-10(15(20)21)4-5-12(13)16/h4-6,8-9,17H,7H2,1-3H3,(H,20,21)
InChIKeyDLTCXUCXBZLEFG-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.99
Rot. Bonds5

About 4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid

4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid (PubChem CID 43787612) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
PubChem CID43787612
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
SMILESCC(C)c1nn(C)cc1CNc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H18FN3O2/c1-9(2)14-11(8-19(3)18-14)7-17-13-6-10(15(20)21)4-5-12(13)16/h4-6,8-9,17H,7H2,1-3H3,(H,20,21)
InChIKeyDLTCXUCXBZLEFG-UHFFFAOYSA-N
XLogP2.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 115991752
4-chloro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzamide
CID 43780079
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
CID 66398973
2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 81262106
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile
CID 62318042
4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 166226863
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid
CID 64829970
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid (CID 43787612) is 4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid is CC(C)c1nn(C)cc1CNc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid?
The InChIKey is DLTCXUCXBZLEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-9(2)14-11(8-19(3)18-14)7-17-13-6-10(15(20)21)4-5-12(13)16/h4-6,8-9,17H,7H2,1-3H3,(H,20,21).
What are the key properties of 4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid?
4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 43787612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).