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

C28H29F3N4O2 — CID 164718860

IUPAC[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
SMILESCc1nn(CC2CC2)cc1C(O)c1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccccc1
InChIInChI=1S/C28H29F3N4O2/c1-17-23(15-34(32-17)14-19-8-9-19)27(36)26-13-24(28(30)31)33-35(26)25-11-10-21(29)12-22(25)18(2)37-16-20-6-4-3-5-7-20/h3-7,10-13,15,18-19,27-28,36H,8-9,14,16H2,1-2H3/t18-,27?/m1/s1
InChIKeyMWAOKFPCFSOFFA-XZATXCMXSA-N
MW510.56 g/mol
LogP6.22
Rot. Bonds10

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

[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol (PubChem CID 164718860) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
PubChem CID164718860
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
SMILESCc1nn(CC2CC2)cc1C(O)c1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccccc1
InChIInChI=1S/C28H29F3N4O2/c1-17-23(15-34(32-17)14-19-8-9-19)27(36)26-13-24(28(30)31)33-35(26)25-11-10-21(29)12-22(25)18(2)37-16-20-6-4-3-5-7-20/h3-7,10-13,15,18-19,27-28,36H,8-9,14,16H2,1-2H3/t18-,27?/m1/s1
InChIKeyMWAOKFPCFSOFFA-XZATXCMXSA-N
XLogP6.22
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
The IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol (CID 164718860) is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
The canonical SMILES for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol is Cc1nn(CC2CC2)cc1C(O)c1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccccc1.
What is the InChIKey of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
The InChIKey is MWAOKFPCFSOFFA-XZATXCMXSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-17-23(15-34(32-17)14-19-8-9-19)27(36)26-13-24(28(30)31)33-35(26)25-11-10-21(29)12-22(25)18(2)37-16-20-6-4-3-5-7-20/h3-7,10-13,15,18-19,27-28,36H,8-9,14,16H2,1-2H3/t18-,27?/m1/s1.
What are the key properties of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol?
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol has a molecular weight of 510.56 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 164718860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).