4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

C24H23F2N5O2 — CID 163746963

IUPAC4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3CCCNCC3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C24H23F2N5O2/c1-33-22-6-5-16(11-21(22)26)19-14-31(15-23(32)30-9-2-7-28-8-10-30)29-24(19)17-3-4-18(13-27)20(25)12-17/h3-6,11-12,14,28H,2,7-10,15H2,1H3
InChIKeyNEJQKECMCFSVJS-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.20
Rot. Bonds5

About 4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 163746963) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID163746963
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3CCCNCC3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C24H23F2N5O2/c1-33-22-6-5-16(11-21(22)26)19-14-31(15-23(32)30-9-2-7-28-8-10-30)29-24(19)17-3-4-18(13-27)20(25)12-17/h3-6,11-12,14,28H,2,7-10,15H2,1H3
InChIKeyNEJQKECMCFSVJS-UHFFFAOYSA-N
XLogP3.20
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 163746963) is 4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2cn(CC(=O)N3CCCNCC3)nc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is NEJQKECMCFSVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-33-22-6-5-16(11-21(22)26)19-14-31(15-23(32)30-9-2-7-28-8-10-30)29-24(19)17-3-4-18(13-27)20(25)12-17/h3-6,11-12,14,28H,2,7-10,15H2,1H3.
What are the key properties of 4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 451.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 163746963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).