5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

C24H21ClFN5O2 — CID 164719135

IUPAC5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2Cc2cc(C#N)nn2C)cc1
InChIInChI=1S/C24H21ClFN5O2/c1-30-20(10-19(13-27)28-30)11-21-12-24(25)29-31(21)23-8-5-18(26)9-17(23)15-33-14-16-3-6-22(32-2)7-4-16/h3-10,12H,11,14-15H2,1-2H3
InChIKeyNNTYMYKMZYYIJY-UHFFFAOYSA-N
MW465.92 g/mol
LogP4.59
Rot. Bonds8

About 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164719135) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164719135
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC Name5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2Cc2cc(C#N)nn2C)cc1
InChIInChI=1S/C24H21ClFN5O2/c1-30-20(10-19(13-27)28-30)11-21-12-24(25)29-31(21)23-8-5-18(26)9-17(23)15-33-14-16-3-6-22(32-2)7-4-16/h3-10,12H,11,14-15H2,1-2H3
InChIKeyNNTYMYKMZYYIJY-UHFFFAOYSA-N
XLogP4.59
TPSA77.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 164719135) is 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is COc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2Cc2cc(C#N)nn2C)cc1.
What is the InChIKey of 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is NNTYMYKMZYYIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-30-20(10-19(13-27)28-30)11-21-12-24(25)29-31(21)23-8-5-18(26)9-17(23)15-33-14-16-3-6-22(32-2)7-4-16/h3-10,12H,11,14-15H2,1-2H3.
What are the key properties of 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 465.92 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164719135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).