1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol

C17H16ClF3N4O2 — CID 141405345

IUPAC1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol
SMILESCOc1ccc(Cl)cc1-c1c(-n2cccn2)cnn1CC(O)CC(F)(F)F
InChIInChI=1S/C17H16ClF3N4O2/c1-27-15-4-3-11(18)7-13(15)16-14(24-6-2-5-22-24)9-23-25(16)10-12(26)8-17(19,20)21/h2-7,9,12,26H,8,10H2,1H3
InChIKeyBTZLGPBGHGWMCR-UHFFFAOYSA-N
MW400.79 g/mol
LogP3.71
Rot. Bonds6

About 1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol

1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol (PubChem CID 141405345) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is 1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol
PubChem CID141405345
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol
SMILESCOc1ccc(Cl)cc1-c1c(-n2cccn2)cnn1CC(O)CC(F)(F)F
InChIInChI=1S/C17H16ClF3N4O2/c1-27-15-4-3-11(18)7-13(15)16-14(24-6-2-5-22-24)9-23-25(16)10-12(26)8-17(19,20)21/h2-7,9,12,26H,8,10H2,1H3
InChIKeyBTZLGPBGHGWMCR-UHFFFAOYSA-N
XLogP3.71
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide
CID 88849903
N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide
CID 88849908
[1-[(5-Chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol
CID 90912270
1-(3-Aminocyclobutyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-amine
CID 118522326
2-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 118522602
3-[5-Chloro-2-(difluoromethoxy)phenyl]-1-piperidin-4-ylpyrazol-4-amine
CID 118522788
5-(5-chloro-2-difluoromethoxyphenyl)-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazol-4-ylamine
CID 123143092
(2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
CID 131983123
3-(5-Chloro-2-methoxyphenyl)-1-[2-(3-fluoroazetidin-1-yl)ethyl]pyrazole
CID 141405326
3-(5-Chloro-2-methoxyphenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazole
CID 141405349
1-[3-(5-Fluoro-2-propan-2-yloxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-2-methylpropan-2-ol
CID 141405363
3-(5-Chloro-2-methoxyphenyl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyrazole
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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol (CID 141405345) is 1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol is COc1ccc(Cl)cc1-c1c(-n2cccn2)cnn1CC(O)CC(F)(F)F.
What is the InChIKey of 1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol?
The InChIKey is BTZLGPBGHGWMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c1-27-15-4-3-11(18)7-13(15)16-14(24-6-2-5-22-24)9-23-25(16)10-12(26)8-17(19,20)21/h2-7,9,12,26H,8,10H2,1H3.
What are the key properties of 1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol?
1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol has a molecular weight of 400.79 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-chloro-2-methoxyphenyl)-4-pyrazol-1-ylpyrazol-1-yl]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 141405345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).