tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate

C16H19Cl2N3O3 — CID 23334368

IUPACtert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(=O)n(CCc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C16H19Cl2N3O3/c1-16(2,3)24-15(23)19-13-9-14(22)21(20-13)7-6-10-4-5-11(17)12(18)8-10/h4-5,8-9,20H,6-7H2,1-3H3,(H,19,23)
InChIKeyUMIACRIPYLJTFA-UHFFFAOYSA-N
MW372.25 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate

tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate (PubChem CID 23334368) has the molecular formula C16H19Cl2N3O3 and a molecular weight of 372.25 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate
PubChem CID23334368
Molecular FormulaC16H19Cl2N3O3
Molecular Weight372.25 g/mol
Exact Mass371.08
IUPAC Nametert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(=O)n(CCc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C16H19Cl2N3O3/c1-16(2,3)24-15(23)19-13-9-14(22)21(20-13)7-6-10-4-5-11(17)12(18)8-10/h4-5,8-9,20H,6-7H2,1-3H3,(H,19,23)
InChIKeyUMIACRIPYLJTFA-UHFFFAOYSA-N
XLogP4.07
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate
CID 123638035
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
(3R)-4-(3,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009785
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734
tert-butyl N-[2-chloro-5-(2-hydroxypropyl)phenyl]carbamate
CID 117114508
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 141405231
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 146388370
[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10718269
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate (CID 23334368) is tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(=O)n(CCc2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate?
The InChIKey is UMIACRIPYLJTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O3/c1-16(2,3)24-15(23)19-13-9-14(22)21(20-13)7-6-10-4-5-11(17)12(18)8-10/h4-5,8-9,20H,6-7H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate?
tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate has a molecular weight of 372.25 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate is sourced from PubChem (CID 23334368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).