[(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate

C19H17ClFN3O2 — CID 71461125

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate
SMILESC[C@H](OC(=O)Nc1c(-c2ccccc2F)cnn1C)c1ccccc1Cl
InChIInChI=1S/C19H17ClFN3O2/c1-12(13-7-3-5-9-16(13)20)26-19(25)23-18-15(11-22-24(18)2)14-8-4-6-10-17(14)21/h3-12H,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeySSMIBGPOHRVNGJ-LBPRGKRZSA-N
MW373.82 g/mol
LogP5.19
Rot. Bonds4

About [(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate

[(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate (PubChem CID 71461125) has the molecular formula C19H17ClFN3O2 and a molecular weight of 373.82 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate
PubChem CID71461125
Molecular FormulaC19H17ClFN3O2
Molecular Weight373.82 g/mol
Exact Mass373.10
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate
SMILESC[C@H](OC(=O)Nc1c(-c2ccccc2F)cnn1C)c1ccccc1Cl
InChIInChI=1S/C19H17ClFN3O2/c1-12(13-7-3-5-9-16(13)20)26-19(25)23-18-15(11-22-24(18)2)14-8-4-6-10-17(14)21/h3-12H,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeySSMIBGPOHRVNGJ-LBPRGKRZSA-N
XLogP5.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.82
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate (CID 71461125) is [(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate is C[C@H](OC(=O)Nc1c(-c2ccccc2F)cnn1C)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate?
The InChIKey is SSMIBGPOHRVNGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17ClFN3O2/c1-12(13-7-3-5-9-16(13)20)26-19(25)23-18-15(11-22-24(18)2)14-8-4-6-10-17(14)21/h3-12H,1-2H3,(H,23,25)/t12-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate?
[(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate has a molecular weight of 373.82 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 71461125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).