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

C27H27F3N4O — CID 164718966

IUPAC5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cnn(CC2CC2)c1
InChIInChI=1S/C27H27F3N4O/c1-18(35-17-20-5-3-2-4-6-20)24-12-22(28)9-10-26(24)34-23(13-25(32-34)27(29)30)11-21-14-31-33(16-21)15-19-7-8-19/h2-6,9-10,12-14,16,18-19,27H,7-8,11,15,17H2,1H3/t18-/m1/s1
InChIKeyZQARADVLBJQSKT-GOSISDBHSA-N
MW480.53 g/mol
LogP6.42
Rot. Bonds10

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

5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole (PubChem CID 164718966) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole.

Molecular Properties

Compound Name5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
PubChem CID164718966
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cnn(CC2CC2)c1
InChIInChI=1S/C27H27F3N4O/c1-18(35-17-20-5-3-2-4-6-20)24-12-22(28)9-10-26(24)34-23(13-25(32-34)27(29)30)11-21-14-31-33(16-21)15-19-7-8-19/h2-6,9-10,12-14,16,18-19,27H,7-8,11,15,17H2,1H3/t18-/m1/s1
InChIKeyZQARADVLBJQSKT-GOSISDBHSA-N
XLogP6.42
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.42
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]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The IUPAC name of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole (CID 164718966) is 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole.
What is the SMILES notation for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The canonical SMILES for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole is C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cnn(CC2CC2)c1.
What is the InChIKey of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The InChIKey is ZQARADVLBJQSKT-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-18(35-17-20-5-3-2-4-6-20)24-12-22(28)9-10-26(24)34-23(13-25(32-34)27(29)30)11-21-14-31-33(16-21)15-19-7-8-19/h2-6,9-10,12-14,16,18-19,27H,7-8,11,15,17H2,1H3/t18-/m1/s1.
What are the key properties of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole has a molecular weight of 480.53 g/mol, XLogP of 6.42, 10 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]-3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole is sourced from PubChem (CID 164718966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).