ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate

C18H23FN4O3 — CID 29089020

IUPACethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cn[nH]c2-c2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C18H23FN4O3/c1-3-26-18(24)23-8-6-22(7-9-23)12-14-11-20-21-17(14)13-4-5-16(25-2)15(19)10-13/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,20,21)
InChIKeyZVBSYHUOHIMDOA-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.50
Rot. Bonds5

About ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 29089020) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID29089020
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Nameethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cn[nH]c2-c2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C18H23FN4O3/c1-3-26-18(24)23-8-6-22(7-9-23)12-14-11-20-21-17(14)13-4-5-16(25-2)15(19)10-13/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,20,21)
InChIKeyZVBSYHUOHIMDOA-UHFFFAOYSA-N
XLogP2.50
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate (CID 29089020) is ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cn[nH]c2-c2ccc(OC)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ZVBSYHUOHIMDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-3-26-18(24)23-8-6-22(7-9-23)12-14-11-20-21-17(14)13-4-5-16(25-2)15(19)10-13/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 29089020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).