3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol

C20H22Br2F4N8O — CID 165055903

IUPAC3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cn(C(F)F)nc2Br)cn1.CCn1cc(Cc2cn(C(F)F)nc2Br)cn1
InChIInChI=1S/C10H11BrF2N4O.C10H11BrF2N4/c1-2-16-4-6(3-14-16)8(18)7-5-17(10(12)13)15-9(7)11;1-2-16-5-7(4-14-16)3-8-6-17(10(12)13)15-9(8)11/h3-5,8,10,18H,2H2,1H3;4-6,10H,2-3H2,1H3
InChIKeyQKJCUUDUGVXPGL-UHFFFAOYSA-N
MW626.25 g/mol
LogP5.19
Rot. Bonds8

About 3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol

3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol (PubChem CID 165055903) has the molecular formula C20H22Br2F4N8O and a molecular weight of 626.25 g/mol. Its IUPAC name is 3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol
PubChem CID165055903
Molecular FormulaC20H22Br2F4N8O
Molecular Weight626.25 g/mol
Exact Mass624.02
IUPAC Name3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cn(C(F)F)nc2Br)cn1.CCn1cc(Cc2cn(C(F)F)nc2Br)cn1
InChIInChI=1S/C10H11BrF2N4O.C10H11BrF2N4/c1-2-16-4-6(3-14-16)8(18)7-5-17(10(12)13)15-9(7)11;1-2-16-5-7(4-14-16)3-8-6-17(10(12)13)15-9(8)11/h3-5,8,10,18H,2H2,1H3;4-6,10H,2-3H2,1H3
InChIKeyQKJCUUDUGVXPGL-UHFFFAOYSA-N
XLogP5.19
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.25
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol?
The IUPAC name of 3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol (CID 165055903) is 3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol.
What is the SMILES notation for 3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol?
The canonical SMILES for 3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cn(C(F)F)nc2Br)cn1.CCn1cc(Cc2cn(C(F)F)nc2Br)cn1.
What is the InChIKey of 3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol?
The InChIKey is QKJCUUDUGVXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N4O.C10H11BrF2N4/c1-2-16-4-6(3-14-16)8(18)7-5-17(10(12)13)15-9(7)11;1-2-16-5-7(4-14-16)3-8-6-17(10(12)13)15-9(8)11/h3-5,8,10,18H,2H2,1H3;4-6,10H,2-3H2,1H3.
What are the key properties of 3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol?
3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol has a molecular weight of 626.25 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(difluoromethyl)-4-[(1-ethylpyrazol-4-yl)methyl]pyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-(1-ethylpyrazol-4-yl)methanol is sourced from PubChem (CID 165055903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).