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

C28H31FN4O2 — CID 164719065

IUPAC1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole
SMILESCOc1cc(Cc2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1
InChIInChI=1S/C28H31FN4O2/c1-19-23(17-32(30-19)16-21-9-10-21)13-25-15-28(34-3)31-33(25)27-12-11-24(29)14-26(27)20(2)35-18-22-7-5-4-6-8-22/h4-8,11-12,14-15,17,20-21H,9-10,13,16,18H2,1-3H3/t20-/m1/s1
InChIKeyOPVOHKVDYCECST-HXUWFJFHSA-N
MW474.58 g/mol
LogP5.80
Rot. Bonds10

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

1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole (PubChem CID 164719065) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole
PubChem CID164719065
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole
SMILESCOc1cc(Cc2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1
InChIInChI=1S/C28H31FN4O2/c1-19-23(17-32(30-19)16-21-9-10-21)13-25-15-28(34-3)31-33(25)27-12-11-24(29)14-26(27)20(2)35-18-22-7-5-4-6-8-22/h4-8,11-12,14-15,17,20-21H,9-10,13,16,18H2,1-3H3/t20-/m1/s1
InChIKeyOPVOHKVDYCECST-HXUWFJFHSA-N
XLogP5.80
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole?
The IUPAC name of 1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole (CID 164719065) is 1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole is COc1cc(Cc2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole?
The InChIKey is OPVOHKVDYCECST-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-19-23(17-32(30-19)16-21-9-10-21)13-25-15-28(34-3)31-33(25)27-12-11-24(29)14-26(27)20(2)35-18-22-7-5-4-6-8-22/h4-8,11-12,14-15,17,20-21H,9-10,13,16,18H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole?
1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole has a molecular weight of 474.58 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methyl]-3-methylpyrazole is sourced from PubChem (CID 164719065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).