methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate

C17H22N4O2 — CID 171466139

IUPACmethyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(c3c(C)n[nH]c3C)CC2)c1
InChIInChI=1S/C17H22N4O2/c1-12-16(13(2)19-18-12)21-9-7-20(8-10-21)15-6-4-5-14(11-15)17(22)23-3/h4-6,11H,7-10H2,1-3H3,(H,18,19)
InChIKeyVRCFAKSIZBPIIQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.14
Rot. Bonds3

About methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate

methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate (PubChem CID 171466139) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate
PubChem CID171466139
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Namemethyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(c3c(C)n[nH]c3C)CC2)c1
InChIInChI=1S/C17H22N4O2/c1-12-16(13(2)19-18-12)21-9-7-20(8-10-21)15-6-4-5-14(11-15)17(22)23-3/h4-6,11H,7-10H2,1-3H3,(H,18,19)
InChIKeyVRCFAKSIZBPIIQ-UHFFFAOYSA-N
XLogP2.14
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane
CID 164879177
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
CID 113078450
(3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506422
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
CID 91586710
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate
CID 174360988
methyl 3-[4-[(2,4-dimethylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111486
methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
CID 113104367

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate (CID 171466139) is methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(c3c(C)n[nH]c3C)CC2)c1.
What is the InChIKey of methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate?
The InChIKey is VRCFAKSIZBPIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-16(13(2)19-18-12)21-9-7-20(8-10-21)15-6-4-5-14(11-15)17(22)23-3/h4-6,11H,7-10H2,1-3H3,(H,18,19).
What are the key properties of methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate?
methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate has a molecular weight of 314.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate is sourced from PubChem (CID 171466139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).