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

C25H31N7O3 — CID 122342901

IUPAC[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4cc(N5CCCC5)ncn4)CC3)n(C)n2)c1
InChIInChI=1S/C25H31N7O3/c1-29-21(15-20(28-29)19-14-18(34-2)6-7-22(19)35-3)25(33)32-12-10-31(11-13-32)24-16-23(26-17-27-24)30-8-4-5-9-30/h6-7,14-17H,4-5,8-13H2,1-3H3
InChIKeyIOEFHCWJDCZNDA-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.46
Rot. Bonds6

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

[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122342901) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122342901
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4cc(N5CCCC5)ncn4)CC3)n(C)n2)c1
InChIInChI=1S/C25H31N7O3/c1-29-21(15-20(28-29)19-14-18(34-2)6-7-22(19)35-3)25(33)32-12-10-31(11-13-32)24-16-23(26-17-27-24)30-8-4-5-9-30/h6-7,14-17H,4-5,8-13H2,1-3H3
InChIKeyIOEFHCWJDCZNDA-UHFFFAOYSA-N
XLogP2.46
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344796
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626649
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344142
[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-phenylpiperazin-1-yl)methanone
CID 121084114
[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
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348712
(4-cyclopropylsulfonylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121089087
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340542
[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42759083
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162006
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346146

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122342901) is [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4cc(N5CCCC5)ncn4)CC3)n(C)n2)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is IOEFHCWJDCZNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-29-21(15-20(28-29)19-14-18(34-2)6-7-22(19)35-3)25(33)32-12-10-31(11-13-32)24-16-23(26-17-27-24)30-8-4-5-9-30/h6-7,14-17H,4-5,8-13H2,1-3H3.
What are the key properties of [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 477.57 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122342901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).