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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Related Compounds

[2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl] carbamate
CID 175530526
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(3-chlorophenyl)ethyl]carbamate
CID 70168543
(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid
CID 91616065
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
tert-butyl N-[(1S)-1-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-(4-methoxyphenyl)ethyl]carbamate
CID 135255185
tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate
CID 4892051
tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate
CID 121290621
2-N-[(1S)-2-(3-chlorophenyl)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]-6-(3-methylimidazo[1,5-a]pyridin-6-yl)-1,3,5-triazine-2,4-diamine
CID 166164003
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504

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).