3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid

C19H17ClFN3O2 — CID 166333855

IUPAC3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cnn(-c2ccc(F)cc2)c1)Cc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C19H17ClFN3O2/c1-23(12-17-16(19(25)26)3-2-4-18(17)20)10-13-9-22-24(11-13)15-7-5-14(21)6-8-15/h2-9,11H,10,12H2,1H3,(H,25,26)
InChIKeyLDPSDMSMKRLGTO-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.99
Rot. Bonds6

About 3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid

3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 166333855) has the molecular formula C19H17ClFN3O2 and a molecular weight of 373.82 g/mol. Its IUPAC name is 3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid
PubChem CID166333855
Molecular FormulaC19H17ClFN3O2
Molecular Weight373.82 g/mol
Exact Mass373.10
IUPAC Name3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cnn(-c2ccc(F)cc2)c1)Cc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C19H17ClFN3O2/c1-23(12-17-16(19(25)26)3-2-4-18(17)20)10-13-9-22-24(11-13)15-7-5-14(21)6-8-15/h2-9,11H,10,12H2,1H3,(H,25,26)
InChIKeyLDPSDMSMKRLGTO-UHFFFAOYSA-N
XLogP3.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
4-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 131936576
N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 22196071
3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid
CID 136550259
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 70712085
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961762
2-(4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961646
1-[1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine
CID 50965177
3-(2-chlorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 47026270
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46638803
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-3-(2-methyl-6-oxo-1-pyridinyl)propanamide
CID 70761761

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid (CID 166333855) is 3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid is CN(Cc1cnn(-c2ccc(F)cc2)c1)Cc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid?
The InChIKey is LDPSDMSMKRLGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O2/c1-23(12-17-16(19(25)26)3-2-4-18(17)20)10-13-9-22-24(11-13)15-7-5-14(21)6-8-15/h2-9,11H,10,12H2,1H3,(H,25,26).
What are the key properties of 3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid?
3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 373.82 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 166333855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).