cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid

C11H13F2N3O3 — CID 167859985

IUPACcis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCn1cc(NC(=O)[C@@H]2CC[C@@H]2C(=O)O)c(C(F)F)n1
InChIInChI=1S/C11H13F2N3O3/c1-16-4-7(8(15-16)9(12)13)14-10(17)5-2-3-6(5)11(18)19/h4-6,9H,2-3H2,1H3,(H,14,17)(H,18,19)/t5-,6+/m1/s1
InChIKeyLIFKPDXNKRTZLU-RITPCOANSA-N
MW273.24 g/mol
LogP1.41
Rot. Bonds4

About cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid

cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 167859985) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID167859985
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC Namecis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCn1cc(NC(=O)[C@@H]2CC[C@@H]2C(=O)O)c(C(F)F)n1
InChIInChI=1S/C11H13F2N3O3/c1-16-4-7(8(15-16)9(12)13)14-10(17)5-2-3-6(5)11(18)19/h4-6,9H,2-3H2,1H3,(H,14,17)(H,18,19)/t5-,6+/m1/s1
InChIKeyLIFKPDXNKRTZLU-RITPCOANSA-N
XLogP1.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
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,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid (CID 167859985) is cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid is Cn1cc(NC(=O)[C@@H]2CC[C@@H]2C(=O)O)c(C(F)F)n1.
What is the InChIKey of cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is LIFKPDXNKRTZLU-RITPCOANSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c1-16-4-7(8(15-16)9(12)13)14-10(17)5-2-3-6(5)11(18)19/h4-6,9H,2-3H2,1H3,(H,14,17)(H,18,19)/t5-,6+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 273.24 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,2R)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167859985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).