1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine

C31H31FN4O2 — CID 69361882

IUPAC1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cnn(-c3ccc(C4=C(Cc5ccccc5)OCO4)cc3)c2-c2ccccc2F)CC1
InChIInChI=1S/C31H31FN4O2/c1-34-15-17-35(18-16-34)21-25-20-33-36(30(25)27-9-5-6-10-28(27)32)26-13-11-24(12-14-26)31-29(37-22-38-31)19-23-7-3-2-4-8-23/h2-14,20H,15-19,21-22H2,1H3
InChIKeyKIQWJTNHNKYYHC-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.34
Rot. Bonds7

About 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine

1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine (PubChem CID 69361882) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
PubChem CID69361882
Molecular FormulaC31H31FN4O2
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC Name1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cnn(-c3ccc(C4=C(Cc5ccccc5)OCO4)cc3)c2-c2ccccc2F)CC1
InChIInChI=1S/C31H31FN4O2/c1-34-15-17-35(18-16-34)21-25-20-33-36(30(25)27-9-5-6-10-28(27)32)26-13-11-24(12-14-26)31-29(37-22-38-31)19-23-7-3-2-4-8-23/h2-14,20H,15-19,21-22H2,1H3
InChIKeyKIQWJTNHNKYYHC-UHFFFAOYSA-N
XLogP5.34
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine (CID 69361882) is 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine is CN1CCN(Cc2cnn(-c3ccc(C4=C(Cc5ccccc5)OCO4)cc3)c2-c2ccccc2F)CC1.
What is the InChIKey of 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
The InChIKey is KIQWJTNHNKYYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-34-15-17-35(18-16-34)21-25-20-33-36(30(25)27-9-5-6-10-28(27)32)26-13-11-24(12-14-26)31-29(37-22-38-31)19-23-7-3-2-4-8-23/h2-14,20H,15-19,21-22H2,1H3.
What are the key properties of 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine has a molecular weight of 510.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 69361882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).