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

C28H31FN4O3 — CID 164719190

IUPAC[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol
SMILESCOc1cc(C(O)c2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1
InChIInChI=1S/C28H31FN4O3/c1-18-24(16-32(30-18)15-20-9-10-20)28(34)26-14-27(35-3)31-33(26)25-12-11-22(29)13-23(25)19(2)36-17-21-7-5-4-6-8-21/h4-8,11-14,16,19-20,28,34H,9-10,15,17H2,1-3H3/t19-,28?/m1/s1
InChIKeyUZRLYIJERVSTAT-OJQMSQGESA-N
MW490.58 g/mol
LogP5.29
Rot. Bonds10

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

[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol (PubChem CID 164719190) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol
PubChem CID164719190
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol
SMILESCOc1cc(C(O)c2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1
InChIInChI=1S/C28H31FN4O3/c1-18-24(16-32(30-18)15-20-9-10-20)28(34)26-14-27(35-3)31-33(26)25-12-11-22(29)13-23(25)19(2)36-17-21-7-5-4-6-8-21/h4-8,11-14,16,19-20,28,34H,9-10,15,17H2,1-3H3/t19-,28?/m1/s1
InChIKeyUZRLYIJERVSTAT-OJQMSQGESA-N
XLogP5.29
TPSA74.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol?
The IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol (CID 164719190) is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol?
The canonical SMILES for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol is COc1cc(C(O)c2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1.
What is the InChIKey of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol?
The InChIKey is UZRLYIJERVSTAT-OJQMSQGESA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-18-24(16-32(30-18)15-20-9-10-20)28(34)26-14-27(35-3)31-33(26)25-12-11-22(29)13-23(25)19(2)36-17-21-7-5-4-6-8-21/h4-8,11-14,16,19-20,28,34H,9-10,15,17H2,1-3H3/t19-,28?/m1/s1.
What are the key properties of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol?
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol has a molecular weight of 490.58 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol is sourced from PubChem (CID 164719190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).