tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate

C17H20ClF2N3O2 — CID 166164140

IUPACtert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1)c1ccn(C(F)F)n1
InChIInChI=1S/C17H20ClF2N3O2/c1-17(2,3)25-16(24)21-14(10-11-5-4-6-12(18)9-11)13-7-8-23(22-13)15(19)20/h4-9,14-15H,10H2,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyLGDPCMLXGRJYMC-AWEZNQCLSA-N
MW371.82 g/mol
LogP4.74
Rot. Bonds5

About tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate (PubChem CID 166164140) has the molecular formula C17H20ClF2N3O2 and a molecular weight of 371.82 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
PubChem CID166164140
Molecular FormulaC17H20ClF2N3O2
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Nametert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1)c1ccn(C(F)F)n1
InChIInChI=1S/C17H20ClF2N3O2/c1-17(2,3)25-16(24)21-14(10-11-5-4-6-12(18)9-11)13-7-8-23(22-13)15(19)20/h4-9,14-15H,10H2,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyLGDPCMLXGRJYMC-AWEZNQCLSA-N
XLogP4.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate (CID 166164140) is tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1)c1ccn(C(F)F)n1.
What is the InChIKey of tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The InChIKey is LGDPCMLXGRJYMC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20ClF2N3O2/c1-17(2,3)25-16(24)21-14(10-11-5-4-6-12(18)9-11)13-7-8-23(22-13)15(19)20/h4-9,14-15H,10H2,1-3H3,(H,21,24)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate has a molecular weight of 371.82 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 166164140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).