cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

C16H16F2N2O2 — CID 95338555

IUPACcis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@@H]1c1cnn(C)c1)c1ccc(F)cc1F
InChIInChI=1S/C16H16F2N2O2/c1-9(12-4-3-11(17)5-15(12)18)22-16(21)14-6-13(14)10-7-19-20(2)8-10/h3-5,7-9,13-14H,6H2,1-2H3/t9-,13+,14+/m0/s1
InChIKeyVCBXQSADKCEEEJ-CUOATXAZSA-N
MW306.31 g/mol
LogP3.11
Rot. Bonds4

About cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 95338555) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
PubChem CID95338555
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Namecis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@@H]1c1cnn(C)c1)c1ccc(F)cc1F
InChIInChI=1S/C16H16F2N2O2/c1-9(12-4-3-11(17)5-15(12)18)22-16(21)14-6-13(14)10-7-19-20(2)8-10/h3-5,7-9,13-14H,6H2,1-2H3/t9-,13+,14+/m0/s1
InChIKeyVCBXQSADKCEEEJ-CUOATXAZSA-N
XLogP3.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (CID 95338555) is cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is C[C@H](OC(=O)[C@@H]1C[C@@H]1c1cnn(C)c1)c1ccc(F)cc1F.
What is the InChIKey of cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is VCBXQSADKCEEEJ-CUOATXAZSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-9(12-4-3-11(17)5-15(12)18)22-16(21)14-6-13(14)10-7-19-20(2)8-10/h3-5,7-9,13-14H,6H2,1-2H3/t9-,13+,14+/m0/s1.
What are the key properties of cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 306.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 95338555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).