tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate

C18H22Cl2N4O2 — CID 23531025

IUPACtert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cccc(Cl)c3Cl)[nH]n2)CC1
InChIInChI=1S/C18H22Cl2N4O2/c1-18(2,3)26-17(25)24-9-7-23(8-10-24)15-11-14(21-22-15)12-5-4-6-13(19)16(12)20/h4-6,11H,7-10H2,1-3H3,(H,21,22)
InChIKeyMCPHKCVPRFOPLO-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate (PubChem CID 23531025) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
PubChem CID23531025
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Nametert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cccc(Cl)c3Cl)[nH]n2)CC1
InChIInChI=1S/C18H22Cl2N4O2/c1-18(2,3)26-17(25)24-9-7-23(8-10-24)15-11-14(21-22-15)12-5-4-6-13(19)16(12)20/h4-6,11H,7-10H2,1-3H3,(H,21,22)
InChIKeyMCPHKCVPRFOPLO-UHFFFAOYSA-N
XLogP4.44
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(5-piperidin-3-yl-1H-pyrazol-3-yl)piperazine-1-carboxylate
CID 126817959
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
CID 158128069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate (CID 23531025) is tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cccc(Cl)c3Cl)[nH]n2)CC1.
What is the InChIKey of tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
The InChIKey is MCPHKCVPRFOPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2/c1-18(2,3)26-17(25)24-9-7-23(8-10-24)15-11-14(21-22-15)12-5-4-6-13(19)16(12)20/h4-6,11H,7-10H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23531025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).