ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate

C12H17ClN4O3 — CID 19279135

IUPACethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(C)cc2Cl)CC1
InChIInChI=1S/C12H17ClN4O3/c1-3-20-12(19)17-6-4-16(5-7-17)11(18)10-9(13)8-15(2)14-10/h8H,3-7H2,1-2H3
InChIKeyGGKFWJLDOWCRJK-UHFFFAOYSA-N
MW300.75 g/mol
LogP0.99
Rot. Bonds2

About ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate (PubChem CID 19279135) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
PubChem CID19279135
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Nameethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(C)cc2Cl)CC1
InChIInChI=1S/C12H17ClN4O3/c1-3-20-12(19)17-6-4-16(5-7-17)11(18)10-9(13)8-15(2)14-10/h8H,3-7H2,1-2H3
InChIKeyGGKFWJLDOWCRJK-UHFFFAOYSA-N
XLogP0.99
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 19279180
ethyl 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19279489
(4-chloro-1-methylpyrazol-3-yl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279147
(4-chloro-1-methylpyrazol-3-yl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279143
1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714311
ethyl 4-(4-methoxy-1-phenylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 17404168
ethyl 4-[(4-amino-1-methylpyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103077884
3-[1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
CID 70749697
(4-chloro-1-methylpyrazol-3-yl)-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 99998296
ethyl 4-[2-[(3-methoxy-1-methylpyrazole-4-carbonyl)-methylamino]acetyl]piperazine-1-carboxylate
CID 121092063
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate (CID 19279135) is ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2nn(C)cc2Cl)CC1.
What is the InChIKey of ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is GGKFWJLDOWCRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-3-20-12(19)17-6-4-16(5-7-17)11(18)10-9(13)8-15(2)14-10/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 300.75 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 19279135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).