4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide

C23H23FN4O2 — CID 66679300

IUPAC4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccc(F)cc1CN(C)C(=O)CCCn1cc(-c2ccc(C#N)cc2)cn1
InChIInChI=1S/C23H23FN4O2/c1-27(15-19-12-21(24)9-10-22(19)30-2)23(29)4-3-11-28-16-20(14-26-28)18-7-5-17(13-25)6-8-18/h5-10,12,14,16H,3-4,11,15H2,1-2H3
InChIKeyGWNRLTDZHZKOMJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.01
Rot. Bonds8

About 4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide

4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 66679300) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide
PubChem CID66679300
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccc(F)cc1CN(C)C(=O)CCCn1cc(-c2ccc(C#N)cc2)cn1
InChIInChI=1S/C23H23FN4O2/c1-27(15-19-12-21(24)9-10-22(19)30-2)23(29)4-3-11-28-16-20(14-26-28)18-7-5-17(13-25)6-8-18/h5-10,12,14,16H,3-4,11,15H2,1-2H3
InChIKeyGWNRLTDZHZKOMJ-UHFFFAOYSA-N
XLogP4.01
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide (CID 66679300) is 4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide is COc1ccc(F)cc1CN(C)C(=O)CCCn1cc(-c2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is GWNRLTDZHZKOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-27(15-19-12-21(24)9-10-22(19)30-2)23(29)4-3-11-28-16-20(14-26-28)18-7-5-17(13-25)6-8-18/h5-10,12,14,16H,3-4,11,15H2,1-2H3.
What are the key properties of 4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide?
4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 406.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 66679300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).