[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C25H31N7O2 — CID 122340542

IUPAC[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(c4cc(N5CCCC5)nc(C)n4)CC3)n(C)n2)c1
InChIInChI=1S/C25H31N7O2/c1-18-26-23(30-9-4-5-10-30)17-24(27-18)31-11-13-32(14-12-31)25(33)22-16-21(28-29(22)2)19-7-6-8-20(15-19)34-3/h6-8,15-17H,4-5,9-14H2,1-3H3
InChIKeyUKPUSPBSMRMNMO-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.76
Rot. Bonds5

About [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122340542) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122340542
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(c4cc(N5CCCC5)nc(C)n4)CC3)n(C)n2)c1
InChIInChI=1S/C25H31N7O2/c1-18-26-23(30-9-4-5-10-30)17-24(27-18)31-11-13-32(14-12-31)25(33)22-16-21(28-29(22)2)19-7-6-8-20(15-19)34-3/h6-8,15-17H,4-5,9-14H2,1-3H3
InChIKeyUKPUSPBSMRMNMO-UHFFFAOYSA-N
XLogP2.76
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332622
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 122333855
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122345960
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 3959522
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348460
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121088743
[4-[6-(diethylamino)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 122335592
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(1,3-thiazolidin-3-yl)methanone
CID 122332132
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586549
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342901
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339504
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345125

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122340542) is [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(c4cc(N5CCCC5)nc(C)n4)CC3)n(C)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is UKPUSPBSMRMNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-18-26-23(30-9-4-5-10-30)17-24(27-18)31-11-13-32(14-12-31)25(33)22-16-21(28-29(22)2)19-7-6-8-20(15-19)34-3/h6-8,15-17H,4-5,9-14H2,1-3H3.
What are the key properties of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 461.57 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122340542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).