cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H16F3N3O3 — CID 122066117

IUPACcis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1cc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3/c1-12(2)7(8(12)11(21)22)10(20)17-4-6-5-19(3)18-9(6)13(14,15)16/h5,7-8H,4H2,1-3H3,(H,17,20)(H,21,22)/t7-,8+/m0/s1
InChIKeyYCBKITGQXSVQSV-JGVFFNPUSA-N
MW319.28 g/mol
LogP1.41
Rot. Bonds4

About cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122066117) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122066117
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1cc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3/c1-12(2)7(8(12)11(21)22)10(20)17-4-6-5-19(3)18-9(6)13(14,15)16/h5,7-8H,4H2,1-3H3,(H,17,20)(H,21,22)/t7-,8+/m0/s1
InChIKeyYCBKITGQXSVQSV-JGVFFNPUSA-N
XLogP1.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 122066117) is cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is Cn1cc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c(C(F)(F)F)n1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YCBKITGQXSVQSV-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-12(2)7(8(12)11(21)22)10(20)17-4-6-5-19(3)18-9(6)13(14,15)16/h5,7-8H,4H2,1-3H3,(H,17,20)(H,21,22)/t7-,8+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).