[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone

C25H30ClN7O — CID 90520930

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
SMILESCc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C3)ncn2)n1
InChIInChI=1S/C25H30ClN7O/c1-18-14-19(2)33(29-18)24-15-23(27-17-28-24)32-9-3-4-20(16-32)25(34)31-12-10-30(11-13-31)22-7-5-21(26)6-8-22/h5-8,14-15,17,20H,3-4,9-13,16H2,1-2H3
InChIKeySOXUKFWALYCNNG-UHFFFAOYSA-N
MW480.02 g/mol
LogP3.50
Rot. Bonds4

About [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone (PubChem CID 90520930) has the molecular formula C25H30ClN7O and a molecular weight of 480.02 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
PubChem CID90520930
Molecular FormulaC25H30ClN7O
Molecular Weight480.02 g/mol
Exact Mass479.22
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
SMILESCc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C3)ncn2)n1
InChIInChI=1S/C25H30ClN7O/c1-18-14-19(2)33(29-18)24-15-23(27-17-28-24)32-9-3-4-20(16-32)25(34)31-12-10-30(11-13-31)22-7-5-21(26)6-8-22/h5-8,14-15,17,20H,3-4,9-13,16H2,1-2H3
InChIKeySOXUKFWALYCNNG-UHFFFAOYSA-N
XLogP3.50
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone (CID 90520930) is [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone is Cc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)C3)ncn2)n1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
The InChIKey is SOXUKFWALYCNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O/c1-18-14-19(2)33(29-18)24-15-23(27-17-28-24)32-9-3-4-20(16-32)25(34)31-12-10-30(11-13-31)22-7-5-21(26)6-8-22/h5-8,14-15,17,20H,3-4,9-13,16H2,1-2H3.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 480.02 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 90520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).