1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C23H24F2N6O3 — CID 118236440

IUPAC1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1c(C(F)F)c(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C
InChIInChI=1S/C23H24F2N6O3/c1-13-7-6-8-17(31-23(32)30(4)27-28-31)16(13)12-34-18-10-9-15(11-14(18)2)20-19(21(24)25)22(33-5)29(3)26-20/h6-11,21H,12H2,1-5H3
InChIKeyKKEQGYRLRYCZMY-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.51
Rot. Bonds7

About 1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118236440) has the molecular formula C23H24F2N6O3 and a molecular weight of 470.48 g/mol. Its IUPAC name is 1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118236440
Molecular FormulaC23H24F2N6O3
Molecular Weight470.48 g/mol
Exact Mass470.19
IUPAC Name1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1c(C(F)F)c(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C
InChIInChI=1S/C23H24F2N6O3/c1-13-7-6-8-17(31-23(32)30(4)27-28-31)16(13)12-34-18-10-9-15(11-14(18)2)20-19(21(24)25)22(33-5)29(3)26-20/h6-11,21H,12H2,1-5H3
InChIKeyKKEQGYRLRYCZMY-UHFFFAOYSA-N
XLogP3.51
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118236440) is 1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is COc1c(C(F)F)c(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C.
What is the InChIKey of 1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is KKEQGYRLRYCZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O3/c1-13-7-6-8-17(31-23(32)30(4)27-28-31)16(13)12-34-18-10-9-15(11-14(18)2)20-19(21(24)25)22(33-5)29(3)26-20/h6-11,21H,12H2,1-5H3.
What are the key properties of 1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 470.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[4-(difluoromethyl)-5-methoxy-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).