butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine

C28H38N6O5 — CID 68597617

IUPACbutanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine
SMILESCc1n[nH]c(C)c1C(C)N1CCN(c2nccnc2-c2ccc(OC(C)C)cc2)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/C24H32N6O.C4H6O4/c1-16(2)31-21-8-6-20(7-9-21)23-24(26-11-10-25-23)30-14-12-29(13-15-30)19(5)22-17(3)27-28-18(22)4;5-3(6)1-2-4(7)8/h6-11,16,19H,12-15H2,1-5H3,(H,27,28);1-2H2,(H,5,6)(H,7,8)
InChIKeyVYUJXMIHBOWQBZ-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.09
Rot. Bonds9

About butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine

butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine (PubChem CID 68597617) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine.

Molecular Properties

Compound Namebutanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine
PubChem CID68597617
Molecular FormulaC28H38N6O5
Molecular Weight538.65 g/mol
Exact Mass538.29
IUPAC Namebutanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine
SMILESCc1n[nH]c(C)c1C(C)N1CCN(c2nccnc2-c2ccc(OC(C)C)cc2)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/C24H32N6O.C4H6O4/c1-16(2)31-21-8-6-20(7-9-21)23-24(26-11-10-25-23)30-14-12-29(13-15-30)19(5)22-17(3)27-28-18(22)4;5-3(6)1-2-4(7)8/h6-11,16,19H,12-15H2,1-5H3,(H,27,28);1-2H2,(H,5,6)(H,7,8)
InChIKeyVYUJXMIHBOWQBZ-UHFFFAOYSA-N
XLogP4.09
TPSA144.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine?
The IUPAC name of butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine (CID 68597617) is butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine.
What is the SMILES notation for butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine?
The canonical SMILES for butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine is Cc1n[nH]c(C)c1C(C)N1CCN(c2nccnc2-c2ccc(OC(C)C)cc2)CC1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine?
The InChIKey is VYUJXMIHBOWQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O.C4H6O4/c1-16(2)31-21-8-6-20(7-9-21)23-24(26-11-10-25-23)30-14-12-29(13-15-30)19(5)22-17(3)27-28-18(22)4;5-3(6)1-2-4(7)8/h6-11,16,19H,12-15H2,1-5H3,(H,27,28);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine?
butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine has a molecular weight of 538.65 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-[4-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-(4-propan-2-yloxyphenyl)pyrazine is sourced from PubChem (CID 68597617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).