1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C21H17ClF4N6O2 — CID 118236387

IUPAC1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-n2nc(C(F)F)cc2C(F)F)cc1Cl
InChIInChI=1S/C21H17ClF4N6O2/c1-11-4-3-5-16(32-21(33)30(2)28-29-32)13(11)10-34-18-7-6-12(8-14(18)22)31-17(20(25)26)9-15(27-31)19(23)24/h3-9,19-20H,10H2,1-2H3
InChIKeyKFVTXALKRXBISA-UHFFFAOYSA-N
MW496.85 g/mol
LogP4.57
Rot. Bonds7

About 1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118236387) has the molecular formula C21H17ClF4N6O2 and a molecular weight of 496.85 g/mol. Its IUPAC name is 1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118236387
Molecular FormulaC21H17ClF4N6O2
Molecular Weight496.85 g/mol
Exact Mass496.10
IUPAC Name1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-n2nc(C(F)F)cc2C(F)F)cc1Cl
InChIInChI=1S/C21H17ClF4N6O2/c1-11-4-3-5-16(32-21(33)30(2)28-29-32)13(11)10-34-18-7-6-12(8-14(18)22)31-17(20(25)26)9-15(27-31)19(23)24/h3-9,19-20H,10H2,1-2H3
InChIKeyKFVTXALKRXBISA-UHFFFAOYSA-N
XLogP4.57
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.85
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118236387) is 1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-n2nc(C(F)F)cc2C(F)F)cc1Cl.
What is the InChIKey of 1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is KFVTXALKRXBISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N6O2/c1-11-4-3-5-16(32-21(33)30(2)28-29-32)13(11)10-34-18-7-6-12(8-14(18)22)31-17(20(25)26)9-15(27-31)19(23)24/h3-9,19-20H,10H2,1-2H3.
What are the key properties of 1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 496.85 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).