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

C24H21ClFN5O3 — CID 164719110

IUPAC5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cc(C#N)nn2C)cc1
InChIInChI=1S/C24H21ClFN5O3/c1-30-21(10-18(12-27)28-30)24(32)22-11-23(25)29-31(22)20-8-5-17(26)9-16(20)14-34-13-15-3-6-19(33-2)7-4-15/h3-11,24,32H,13-14H2,1-2H3
InChIKeyPCCMXSJHQIEVCV-UHFFFAOYSA-N
MW481.92 g/mol
LogP4.08
Rot. Bonds8

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

5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164719110) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164719110
Molecular FormulaC24H21ClFN5O3
Molecular Weight481.92 g/mol
Exact Mass481.13
IUPAC Name5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cc(C#N)nn2C)cc1
InChIInChI=1S/C24H21ClFN5O3/c1-30-21(10-18(12-27)28-30)24(32)22-11-23(25)29-31(22)20-8-5-17(26)9-16(20)14-34-13-15-3-6-19(33-2)7-4-15/h3-11,24,32H,13-14H2,1-2H3
InChIKeyPCCMXSJHQIEVCV-UHFFFAOYSA-N
XLogP4.08
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (CID 164719110) is 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is COc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cc(C#N)nn2C)cc1.
What is the InChIKey of 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is PCCMXSJHQIEVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c1-30-21(10-18(12-27)28-30)24(32)22-11-23(25)29-31(22)20-8-5-17(26)9-16(20)14-34-13-15-3-6-19(33-2)7-4-15/h3-11,24,32H,13-14H2,1-2H3.
What are the key properties of 5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 481.92 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164719110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).