3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine

C16H13F3N6 — CID 165095323

IUPAC3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine
SMILESC=C(C)c1nnc(Cc2cnn(-c3ccccc3)c2C(F)(F)F)nn1
InChIInChI=1S/C16H13F3N6/c1-10(2)15-23-21-13(22-24-15)8-11-9-20-25(14(11)16(17,18)19)12-6-4-3-5-7-12/h3-7,9H,1,8H2,2H3
InChIKeyXKAKBURNDYZAPO-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.10
Rot. Bonds4

About 3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine

3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine (PubChem CID 165095323) has the molecular formula C16H13F3N6 and a molecular weight of 346.32 g/mol. Its IUPAC name is 3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine
PubChem CID165095323
Molecular FormulaC16H13F3N6
Molecular Weight346.32 g/mol
Exact Mass346.12
IUPAC Name3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine
SMILESC=C(C)c1nnc(Cc2cnn(-c3ccccc3)c2C(F)(F)F)nn1
InChIInChI=1S/C16H13F3N6/c1-10(2)15-23-21-13(22-24-15)8-11-9-20-25(14(11)16(17,18)19)12-6-4-3-5-7-12/h3-7,9H,1,8H2,2H3
InChIKeyXKAKBURNDYZAPO-UHFFFAOYSA-N
XLogP3.10
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopentanamine
CID 82527795
2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 82527752
1-phenyl-5-(trifluoromethyl)pyrazol-4-amine
CID 42609359
4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole
CID 66436395
4-(chloromethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole
CID 66438359
[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
1-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-N-methylmethanamine
CID 66441478
(E)-2,3-dichloro-N-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide
CID 129060915
N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
CID 66442319
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 66441057
4-ethyl-1-(4-ethynylphenyl)-5-(trifluoromethyl)pyrazole
CID 153436157
2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 158062941

Frequently Asked Questions

What is the IUPAC name of 3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine?
The IUPAC name of 3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine (CID 165095323) is 3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine.
What is the SMILES notation for 3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine?
The canonical SMILES for 3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine is C=C(C)c1nnc(Cc2cnn(-c3ccccc3)c2C(F)(F)F)nn1.
What is the InChIKey of 3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine?
The InChIKey is XKAKBURNDYZAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6/c1-10(2)15-23-21-13(22-24-15)8-11-9-20-25(14(11)16(17,18)19)12-6-4-3-5-7-12/h3-7,9H,1,8H2,2H3.
What are the key properties of 3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine?
3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine has a molecular weight of 346.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-6-prop-1-en-2-yl-1,2,4,5-tetrazine is sourced from PubChem (CID 165095323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).