1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole

C16H16F2N4O — CID 155126768

IUPAC1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole
SMILESCC(c1cc(F)ccc1OCCF)n1ccc(-c2cn[nH]c2)n1
InChIInChI=1S/C16H16F2N4O/c1-11(14-8-13(18)2-3-16(14)23-7-5-17)22-6-4-15(21-22)12-9-19-20-10-12/h2-4,6,8-11H,5,7H2,1H3,(H,19,20)
InChIKeyMJPKXCCKRHKIQP-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.37
Rot. Bonds6

About 1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole

1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole (PubChem CID 155126768) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole.

Molecular Properties

Compound Name1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole
PubChem CID155126768
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole
SMILESCC(c1cc(F)ccc1OCCF)n1ccc(-c2cn[nH]c2)n1
InChIInChI=1S/C16H16F2N4O/c1-11(14-8-13(18)2-3-16(14)23-7-5-17)22-6-4-15(21-22)12-9-19-20-10-12/h2-4,6,8-11H,5,7H2,1H3,(H,19,20)
InChIKeyMJPKXCCKRHKIQP-UHFFFAOYSA-N
XLogP3.37
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
1-(1,5-dimethyl-3-pyrazolyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 16191714
4-[3-(difluoromethoxy)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 118864337
Lta4H-IN-2
CID 166021410
3-(4-Butoxy-phenyl)-1-methyl-2H-pyrazol-1-ium
CID 44366980
3-(4-fluorophenyl)-4-[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 57399423
N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-pyrazol-1-yl)-2-butanamine
CID 16189971
N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(6-methylpyridin-2-yl)propan-2-amine
CID 16190562
N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine
CID 16191304
US10155727, Example 91
CID 118864315
US10155727, Example 94
CID 118864325
US10155727, Example 20
CID 118884493

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole?
The IUPAC name of 1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole (CID 155126768) is 1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole.
What is the SMILES notation for 1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole?
The canonical SMILES for 1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole is CC(c1cc(F)ccc1OCCF)n1ccc(-c2cn[nH]c2)n1.
What is the InChIKey of 1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole?
The InChIKey is MJPKXCCKRHKIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O/c1-11(14-8-13(18)2-3-16(14)23-7-5-17)22-6-4-15(21-22)12-9-19-20-10-12/h2-4,6,8-11H,5,7H2,1H3,(H,19,20).
What are the key properties of 1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole?
1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole has a molecular weight of 318.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazole is sourced from PubChem (CID 155126768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).