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

C22H22F2N2O2 — CID 70327219

IUPAC1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole
SMILESCOc1ccc(-c2ccnn2Cc2ccc(F)c(F)c2)cc1C[C@@H]1CCOC1
InChIInChI=1S/C22H22F2N2O2/c1-27-22-5-3-17(12-18(22)10-16-7-9-28-14-16)21-6-8-25-26(21)13-15-2-4-19(23)20(24)11-15/h2-6,8,11-12,16H,7,9-10,13-14H2,1H3/t16-/m0/s1
InChIKeyBHMRNLKEOLYDNB-INIZCTEOSA-N
MW384.43 g/mol
LogP4.46
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole (PubChem CID 70327219) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole
PubChem CID70327219
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole
SMILESCOc1ccc(-c2ccnn2Cc2ccc(F)c(F)c2)cc1C[C@@H]1CCOC1
InChIInChI=1S/C22H22F2N2O2/c1-27-22-5-3-17(12-18(22)10-16-7-9-28-14-16)21-6-8-25-26(21)13-15-2-4-19(23)20(24)11-15/h2-6,8,11-12,16H,7,9-10,13-14H2,1H3/t16-/m0/s1
InChIKeyBHMRNLKEOLYDNB-INIZCTEOSA-N
XLogP4.46
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole (CID 70327219) is 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole is COc1ccc(-c2ccnn2Cc2ccc(F)c(F)c2)cc1C[C@@H]1CCOC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole?
The InChIKey is BHMRNLKEOLYDNB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-27-22-5-3-17(12-18(22)10-16-7-9-28-14-16)21-6-8-25-26(21)13-15-2-4-19(23)20(24)11-15/h2-6,8,11-12,16H,7,9-10,13-14H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole?
1-[(3,4-difluorophenyl)methyl]-5-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole has a molecular weight of 384.43 g/mol, XLogP of 4.46, 6 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-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole is sourced from PubChem (CID 70327219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).