cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H21F2N3O3 — CID 122066690

IUPACcis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)Cn1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c(C(F)F)n1
InChIInChI=1S/C15H21F2N3O3/c1-7(2)5-20-6-8(11(19-20)12(16)17)18-13(21)9-10(14(22)23)15(9,3)4/h6-7,9-10,12H,5H2,1-4H3,(H,18,21)(H,22,23)/t9-,10+/m0/s1
InChIKeyIFRUOZWGAUXMFW-VHSXEESVSA-N
MW329.35 g/mol
LogP2.77
Rot. Bonds6

About cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066690) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066690
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Namecis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)Cn1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c(C(F)F)n1
InChIInChI=1S/C15H21F2N3O3/c1-7(2)5-20-6-8(11(19-20)12(16)17)18-13(21)9-10(14(22)23)15(9,3)4/h6-7,9-10,12H,5H2,1-4H3,(H,18,21)(H,22,23)/t9-,10+/m0/s1
InChIKeyIFRUOZWGAUXMFW-VHSXEESVSA-N
XLogP2.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066690) is cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)Cn1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c(C(F)F)n1.
What is the InChIKey of cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is IFRUOZWGAUXMFW-VHSXEESVSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-7(2)5-20-6-8(11(19-20)12(16)17)18-13(21)9-10(14(22)23)15(9,3)4/h6-7,9-10,12H,5H2,1-4H3,(H,18,21)(H,22,23)/t9-,10+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).