[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol

C25H25F3N4O2 — CID 164718756

IUPAC[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1
InChIInChI=1S/C25H25F3N4O2/c1-3-31-14-18(13-29-31)24(33)23-12-21(25(27)28)30-32(23)22-10-9-19(26)11-20(22)16(2)34-15-17-7-5-4-6-8-17/h4-14,16,24-25,33H,3,15H2,1-2H3/t16-,24?/m1/s1
InChIKeyVMFWWKGCOBWZDU-YAOANENCSA-N
MW470.50 g/mol
LogP5.52
Rot. Bonds9

About [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol

[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (PubChem CID 164718756) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
PubChem CID164718756
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1
InChIInChI=1S/C25H25F3N4O2/c1-3-31-14-18(13-29-31)24(33)23-12-21(25(27)28)30-32(23)22-10-9-19(26)11-20(22)16(2)34-15-17-7-5-4-6-8-17/h4-14,16,24-25,33H,3,15H2,1-2H3/t16-,24?/m1/s1
InChIKeyVMFWWKGCOBWZDU-YAOANENCSA-N
XLogP5.52
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The IUPAC name of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (CID 164718756) is [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.
What is the SMILES notation for [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The canonical SMILES for [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1.
What is the InChIKey of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The InChIKey is VMFWWKGCOBWZDU-YAOANENCSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-3-31-14-18(13-29-31)24(33)23-12-21(25(27)28)30-32(23)22-10-9-19(26)11-20(22)16(2)34-15-17-7-5-4-6-8-17/h4-14,16,24-25,33H,3,15H2,1-2H3/t16-,24?/m1/s1.
What are the key properties of [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol has a molecular weight of 470.50 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is sourced from PubChem (CID 164718756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).