2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C18H18F3N3O3 — CID 119182599

IUPAC2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(CNC(=O)C3CC3C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H18F3N3O3/c1-9-5-10(2)24(23-9)12-4-3-11(15(6-12)18(19,20)21)8-22-16(25)13-7-14(13)17(26)27/h3-6,13-14H,7-8H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyUKNUUWBAAGAOHK-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.84
Rot. Bonds5

About 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119182599) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119182599
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(CNC(=O)C3CC3C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H18F3N3O3/c1-9-5-10(2)24(23-9)12-4-3-11(15(6-12)18(19,20)21)8-22-16(25)13-7-14(13)17(26)27/h3-6,13-14H,7-8H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyUKNUUWBAAGAOHK-UHFFFAOYSA-N
XLogP2.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 119182599) is 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1cc(C)n(-c2ccc(CNC(=O)C3CC3C(=O)O)c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is UKNUUWBAAGAOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-9-5-10(2)24(23-9)12-4-3-11(15(6-12)18(19,20)21)8-22-16(25)13-7-14(13)17(26)27/h3-6,13-14H,7-8H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119182599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).