methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate

C21H22N4O3 — CID 118526555

IUPACmethyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIInChI=1S/C21H22N4O3/c1-28-20(26)19-13-22-25(15-19)21(27)24-10-8-23(9-11-24)14-16-6-7-17-4-2-3-5-18(17)12-16/h2-7,12-13,15H,8-11,14H2,1H3
InChIKeyHZJUKWAPMUWQBZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.61
Rot. Bonds3

About methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate

methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate (PubChem CID 118526555) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate
PubChem CID118526555
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIInChI=1S/C21H22N4O3/c1-28-20(26)19-13-22-25(15-19)21(27)24-10-8-23(9-11-24)14-16-6-7-17-4-2-3-5-18(17)12-16/h2-7,12-13,15H,8-11,14H2,1H3
InChIKeyHZJUKWAPMUWQBZ-UHFFFAOYSA-N
XLogP2.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate (CID 118526555) is methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate is COC(=O)c1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1.
What is the InChIKey of methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate?
The InChIKey is HZJUKWAPMUWQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-20(26)19-13-22-25(15-19)21(27)24-10-8-23(9-11-24)14-16-6-7-17-4-2-3-5-18(17)12-16/h2-7,12-13,15H,8-11,14H2,1H3.
What are the key properties of methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate?
methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylate is sourced from PubChem (CID 118526555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).