5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole

C27H26F4N4O — CID 164718614

IUPAC5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC2CC2)c1
InChIInChI=1S/C27H26F4N4O/c1-18(36-17-20-5-3-2-4-6-20)24-12-22(28)9-10-25(24)35-23(13-26(33-35)27(29,30)31)11-21-14-32-34(16-21)15-19-7-8-19/h2-6,9-10,12-14,16,18-19H,7-8,11,15,17H2,1H3/t18-/m1/s1
InChIKeyKFVYMAGJFUHFME-GOSISDBHSA-N
MW498.52 g/mol
LogP6.51
Rot. Bonds9

About 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole

5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 164718614) has the molecular formula C27H26F4N4O and a molecular weight of 498.52 g/mol. Its IUPAC name is 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID164718614
Molecular FormulaC27H26F4N4O
Molecular Weight498.52 g/mol
Exact Mass498.20
IUPAC Name5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC2CC2)c1
InChIInChI=1S/C27H26F4N4O/c1-18(36-17-20-5-3-2-4-6-20)24-12-22(28)9-10-25(24)35-23(13-26(33-35)27(29,30)31)11-21-14-32-34(16-21)15-19-7-8-19/h2-6,9-10,12-14,16,18-19H,7-8,11,15,17H2,1H3/t18-/m1/s1
InChIKeyKFVYMAGJFUHFME-GOSISDBHSA-N
XLogP6.51
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole (CID 164718614) is 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole is C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cnn(CC2CC2)c1.
What is the InChIKey of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is KFVYMAGJFUHFME-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26F4N4O/c1-18(36-17-20-5-3-2-4-6-20)24-12-22(28)9-10-25(24)35-23(13-26(33-35)27(29,30)31)11-21-14-32-34(16-21)15-19-7-8-19/h2-6,9-10,12-14,16,18-19H,7-8,11,15,17H2,1H3/t18-/m1/s1.
What are the key properties of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole?
5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 498.52 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 164718614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).