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

C27H27F3N4O2 — CID 164718604

IUPAC[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C(O)c1cnn(CC2CC2)c1
InChIInChI=1S/C27H27F3N4O2/c1-17(36-16-19-5-3-2-4-6-19)22-11-21(28)9-10-24(22)34-25(12-23(32-34)27(29)30)26(35)20-13-31-33(15-20)14-18-7-8-18/h2-6,9-13,15,17-18,26-27,35H,7-8,14,16H2,1H3/t17-,26?/m1/s1
InChIKeyOAMHJHFVSKBHBV-SIHBAMTISA-N
MW496.53 g/mol
LogP5.91
Rot. Bonds10

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

[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol (PubChem CID 164718604) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
PubChem CID164718604
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C(O)c1cnn(CC2CC2)c1
InChIInChI=1S/C27H27F3N4O2/c1-17(36-16-19-5-3-2-4-6-19)22-11-21(28)9-10-24(22)34-25(12-23(32-34)27(29)30)26(35)20-13-31-33(15-20)14-18-7-8-18/h2-6,9-13,15,17-18,26-27,35H,7-8,14,16H2,1H3/t17-,26?/m1/s1
InChIKeyOAMHJHFVSKBHBV-SIHBAMTISA-N
XLogP5.91
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
The IUPAC name of [1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol (CID 164718604) is [1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
The canonical SMILES for [1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol is C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C(O)c1cnn(CC2CC2)c1.
What is the InChIKey of [1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
The InChIKey is OAMHJHFVSKBHBV-SIHBAMTISA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-17(36-16-19-5-3-2-4-6-19)22-11-21(28)9-10-24(22)34-25(12-23(32-34)27(29)30)26(35)20-13-31-33(15-20)14-18-7-8-18/h2-6,9-13,15,17-18,26-27,35H,7-8,14,16H2,1H3/t17-,26?/m1/s1.
What are the key properties of [1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol has a molecular weight of 496.53 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 164718604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).