tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate

C17H29ClN4O2 — CID 75445718

IUPACtert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate
SMILESCc1nn(C)c(Cl)c1CN1CCN(C(=O)OC(C)(C)C)C(C)C1C
InChIInChI=1S/C17H29ClN4O2/c1-11-14(15(18)20(7)19-11)10-21-8-9-22(13(3)12(21)2)16(23)24-17(4,5)6/h12-13H,8-10H2,1-7H3
InChIKeyIZVZPFLRIVSZHT-UHFFFAOYSA-N
MW356.90 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate

tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate (PubChem CID 75445718) has the molecular formula C17H29ClN4O2 and a molecular weight of 356.90 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate
PubChem CID75445718
Molecular FormulaC17H29ClN4O2
Molecular Weight356.90 g/mol
Exact Mass356.20
IUPAC Nametert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate
SMILESCc1nn(C)c(Cl)c1CN1CCN(C(=O)OC(C)(C)C)C(C)C1C
InChIInChI=1S/C17H29ClN4O2/c1-11-14(15(18)20(7)19-11)10-21-8-9-22(13(3)12(21)2)16(23)24-17(4,5)6/h12-13H,8-10H2,1-7H3
InChIKeyIZVZPFLRIVSZHT-UHFFFAOYSA-N
XLogP3.21
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-ylpropan-1-amine
CID 95124962
tert-butyl N-[[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 75453268
tert-butyl N-[[(3R)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 97349400
tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 97349401
N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-ylpropan-1-amine
CID 50959071
Tert-butyl4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 4766952
Tert-butyl 4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 59559567
2-[4-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 9170450
Tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate
CID 16617177
ethyl 4-[(3R)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 29219321
ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 29219326
Ethyl 4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazine-1-carboxylate
CID 40114137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate (CID 75445718) is tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate is Cc1nn(C)c(Cl)c1CN1CCN(C(=O)OC(C)(C)C)C(C)C1C.
What is the InChIKey of tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate?
The InChIKey is IZVZPFLRIVSZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O2/c1-11-14(15(18)20(7)19-11)10-21-8-9-22(13(3)12(21)2)16(23)24-17(4,5)6/h12-13H,8-10H2,1-7H3.
What are the key properties of tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate has a molecular weight of 356.90 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 75445718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).