cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid

C12H14F3N3O3 — CID 122099659

IUPACcis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O3/c1-11(2)7(8(11)10(20)21)9(19)17-6-3-16-18(4-6)5-12(13,14)15/h3-4,7-8H,5H2,1-2H3,(H,17,19)(H,20,21)/t7-,8+/m1/s1
InChIKeyFNJPLDHJJXOPQC-SFYZADRCSA-N
MW305.26 g/mol
LogP1.74
Rot. Bonds4

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

cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122099659) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122099659
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O3/c1-11(2)7(8(11)10(20)21)9(19)17-6-3-16-18(4-6)5-12(13,14)15/h3-4,7-8H,5H2,1-2H3,(H,17,19)(H,20,21)/t7-,8+/m1/s1
InChIKeyFNJPLDHJJXOPQC-SFYZADRCSA-N
XLogP1.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 122099659) is cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cnn(CC(F)(F)F)c1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FNJPLDHJJXOPQC-SFYZADRCSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-11(2)7(8(11)10(20)21)9(19)17-6-3-16-18(4-6)5-12(13,14)15/h3-4,7-8H,5H2,1-2H3,(H,17,19)(H,20,21)/t7-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122099659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).