1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole

C23H24F2N2O2 — CID 70313864

IUPAC1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole
SMILESCOc1ccc(-c2ccnn2Cc2ccc(F)c(F)c2)cc1CC[C@@H]1CCOC1
InChIInChI=1S/C23H24F2N2O2/c1-28-23-7-5-18(13-19(23)4-2-16-9-11-29-15-16)22-8-10-26-27(22)14-17-3-6-20(24)21(25)12-17/h3,5-8,10,12-13,16H,2,4,9,11,14-15H2,1H3/t16-/m1/s1
InChIKeyJKFZHZVDIGJQOS-MRXNPFEDSA-N
MW398.45 g/mol
LogP4.85
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole

1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole (PubChem CID 70313864) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole
PubChem CID70313864
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole
SMILESCOc1ccc(-c2ccnn2Cc2ccc(F)c(F)c2)cc1CC[C@@H]1CCOC1
InChIInChI=1S/C23H24F2N2O2/c1-28-23-7-5-18(13-19(23)4-2-16-9-11-29-15-16)22-8-10-26-27(22)14-17-3-6-20(24)21(25)12-17/h3,5-8,10,12-13,16H,2,4,9,11,14-15H2,1H3/t16-/m1/s1
InChIKeyJKFZHZVDIGJQOS-MRXNPFEDSA-N
XLogP4.85
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471321
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
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
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471279
3-fluoro-4-((1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yl)oxy)benzonitrile
CID 138471284
(R)-3-fluoro-4-((1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yl)oxy)benzonitrile
CID 138471404
5-(4-Butoxy-phenyl)-1-methyl-1H-pyrazole
CID 11195591
(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanol
CID 16187569
3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 16189228

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole (CID 70313864) is 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole is COc1ccc(-c2ccnn2Cc2ccc(F)c(F)c2)cc1CC[C@@H]1CCOC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole?
The InChIKey is JKFZHZVDIGJQOS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-28-23-7-5-18(13-19(23)4-2-16-9-11-29-15-16)22-8-10-26-27(22)14-17-3-6-20(24)21(25)12-17/h3,5-8,10,12-13,16H,2,4,9,11,14-15H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole?
1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole has a molecular weight of 398.45 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[2-[(3R)-oxolan-3-yl]ethyl]phenyl]pyrazole is sourced from PubChem (CID 70313864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).