3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid

C18H20FN3O3 — CID 166307614

IUPAC3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(CNC(=O)C3(F)CC(C(=O)O)C3)cc2)n1
InChIInChI=1S/C18H20FN3O3/c1-11-7-12(2)22(21-11)15-5-3-13(4-6-15)10-20-17(25)18(19)8-14(9-18)16(23)24/h3-7,14H,8-10H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyISUHCYOIDOWMTM-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.31
Rot. Bonds5

About 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid

3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid (PubChem CID 166307614) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid
PubChem CID166307614
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(CNC(=O)C3(F)CC(C(=O)O)C3)cc2)n1
InChIInChI=1S/C18H20FN3O3/c1-11-7-12(2)22(21-11)15-5-3-13(4-6-15)10-20-17(25)18(19)8-14(9-18)16(23)24/h3-7,14H,8-10H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyISUHCYOIDOWMTM-UHFFFAOYSA-N
XLogP2.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 9112873
(2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid
CID 136583649
4-(3,5-dimethylpyrazol-1-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 56552141
1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55724551
(E)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-(4-methylphenyl)prop-2-enamide
CID 50847234
(2R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119913895
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588629
6-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 166362139
3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120549365
2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182599
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55419042
2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]acetic acid
CID 119172398

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid (CID 166307614) is 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid is Cc1cc(C)n(-c2ccc(CNC(=O)C3(F)CC(C(=O)O)C3)cc2)n1.
What is the InChIKey of 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid?
The InChIKey is ISUHCYOIDOWMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-11-7-12(2)22(21-11)15-5-3-13(4-6-15)10-20-17(25)18(19)8-14(9-18)16(23)24/h3-7,14H,8-10H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid?
3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 166307614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).