3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile

C22H29N5O2 — CID 46556007

IUPAC3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(C)nn(CCC#N)c2C)CC1
InChIInChI=1S/C22H29N5O2/c1-17-19(18(2)27(24-17)12-6-11-23)9-10-22(28)26-15-13-25(14-16-26)20-7-4-5-8-21(20)29-3/h4-5,7-8H,6,9-10,12-16H2,1-3H3
InChIKeySPOHAXBQVKFSCF-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.70
Rot. Bonds7

About 3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile

3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile (PubChem CID 46556007) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
PubChem CID46556007
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(C)nn(CCC#N)c2C)CC1
InChIInChI=1S/C22H29N5O2/c1-17-19(18(2)27(24-17)12-6-11-23)9-10-22(28)26-15-13-25(14-16-26)20-7-4-5-8-21(20)29-3/h4-5,7-8H,6,9-10,12-16H2,1-3H3
InChIKeySPOHAXBQVKFSCF-UHFFFAOYSA-N
XLogP2.70
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile
CID 31533439
4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32506233
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 46412900
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 38765548
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
3-(3,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8867327
1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131945662
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 7494641
(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide
CID 94014347
3-(1H-imidazol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110697885
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile (CID 46556007) is 3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile is COc1ccccc1N1CCN(C(=O)CCc2c(C)nn(CCC#N)c2C)CC1.
What is the InChIKey of 3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
The InChIKey is SPOHAXBQVKFSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-19(18(2)27(24-17)12-6-11-23)9-10-22(28)26-15-13-25(14-16-26)20-7-4-5-8-21(20)29-3/h4-5,7-8H,6,9-10,12-16H2,1-3H3.
What are the key properties of 3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile has a molecular weight of 395.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 46556007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).