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

C22H22F2N2O2 — CID 70327213

IUPAC1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole
SMILESCOc1ccc(-c2ccn(Cc3cccc(F)c3F)n2)cc1C[C@@H]1CCOC1
InChIInChI=1S/C22H22F2N2O2/c1-27-21-6-5-16(12-18(21)11-15-8-10-28-14-15)20-7-9-26(25-20)13-17-3-2-4-19(23)22(17)24/h2-7,9,12,15H,8,10-11,13-14H2,1H3/t15-/m0/s1
InChIKeyGCPWBYHHUQAHLH-HNNXBMFYSA-N
MW384.43 g/mol
LogP4.46
Rot. Bonds6

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

1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole (PubChem CID 70327213) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole
PubChem CID70327213
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole
SMILESCOc1ccc(-c2ccn(Cc3cccc(F)c3F)n2)cc1C[C@@H]1CCOC1
InChIInChI=1S/C22H22F2N2O2/c1-27-21-6-5-16(12-18(21)11-15-8-10-28-14-15)20-7-9-26(25-20)13-17-3-2-4-19(23)22(17)24/h2-7,9,12,15H,8,10-11,13-14H2,1H3/t15-/m0/s1
InChIKeyGCPWBYHHUQAHLH-HNNXBMFYSA-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-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole (CID 70327213) is 1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole is COc1ccc(-c2ccn(Cc3cccc(F)c3F)n2)cc1C[C@@H]1CCOC1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole?
The InChIKey is GCPWBYHHUQAHLH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-27-21-6-5-16(12-18(21)11-15-8-10-28-14-15)20-7-9-26(25-20)13-17-3-2-4-19(23)22(17)24/h2-7,9,12,15H,8,10-11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole?
1-[(2,3-difluorophenyl)methyl]-3-[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-[(2,3-difluorophenyl)methyl]-3-[4-methoxy-3-[[(3R)-oxolan-3-yl]methyl]phenyl]pyrazole is sourced from PubChem (CID 70327213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).