3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole

C10H10BrF3N4 — CID 169193022

IUPAC3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole
SMILESCn1cc(Cc2cnn(CC(F)(F)F)c2)c(Br)n1
InChIInChI=1S/C10H10BrF3N4/c1-17-5-8(9(11)16-17)2-7-3-15-18(4-7)6-10(12,13)14/h3-5H,2,6H2,1H3
InChIKeyDVEHPHAPKBAVPY-UHFFFAOYSA-N
MW323.12 g/mol
LogP2.53
Rot. Bonds3

About 3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole

3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole (PubChem CID 169193022) has the molecular formula C10H10BrF3N4 and a molecular weight of 323.12 g/mol. Its IUPAC name is 3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole.

Molecular Properties

Compound Name3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole
PubChem CID169193022
Molecular FormulaC10H10BrF3N4
Molecular Weight323.12 g/mol
Exact Mass322.00
IUPAC Name3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole
SMILESCn1cc(Cc2cnn(CC(F)(F)F)c2)c(Br)n1
InChIInChI=1S/C10H10BrF3N4/c1-17-5-8(9(11)16-17)2-7-3-15-18(4-7)6-10(12,13)14/h3-5H,2,6H2,1H3
InChIKeyDVEHPHAPKBAVPY-UHFFFAOYSA-N
XLogP2.53
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.12
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole
CID 164719156
4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 121207449
3-methoxy-1-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride
CID 126964248
N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]propan-2-amine
CID 62731582
3-methyl-1-propyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-4-amine
CID 122167868
1,4-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-5-amine;hydrochloride
CID 126964008
N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]butan-1-amine;hydrochloride
CID 126964946
3-methyl-1-propyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride
CID 126964358
3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 95741142
1-ethyl-4-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-3-amine
CID 122167858
2-(3-bromo-1-methylpyrazol-4-yl)ethanol
CID 84672843
1-(1-ethylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine;hydrochloride
CID 126965103

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole?
The IUPAC name of 3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole (CID 169193022) is 3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole.
What is the SMILES notation for 3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole?
The canonical SMILES for 3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole is Cn1cc(Cc2cnn(CC(F)(F)F)c2)c(Br)n1.
What is the InChIKey of 3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole?
The InChIKey is DVEHPHAPKBAVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N4/c1-17-5-8(9(11)16-17)2-7-3-15-18(4-7)6-10(12,13)14/h3-5H,2,6H2,1H3.
What are the key properties of 3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole?
3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole has a molecular weight of 323.12 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole is sourced from PubChem (CID 169193022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).