1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride

C25H35ClN8O — CID 68595620

IUPAC1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride
SMILESCCCNC(=O)NCc1ccc(-c2nccnc2N2CCN(Cc3cnn(C)c3C)CC2)cc1.Cl
InChIInChI=1S/C25H34N8O.ClH/c1-4-9-28-25(34)29-16-20-5-7-21(8-6-20)23-24(27-11-10-26-23)33-14-12-32(13-15-33)18-22-17-30-31(3)19(22)2;/h5-8,10-11,17H,4,9,12-16,18H2,1-3H3,(H2,28,29,34);1H
InChIKeyUUEKNAJTOUUTMP-UHFFFAOYSA-N
MW499.06 g/mol
LogP3.14
Rot. Bonds8

About 1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride

1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride (PubChem CID 68595620) has the molecular formula C25H35ClN8O and a molecular weight of 499.06 g/mol. Its IUPAC name is 1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride.

Molecular Properties

Compound Name1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride
PubChem CID68595620
Molecular FormulaC25H35ClN8O
Molecular Weight499.06 g/mol
Exact Mass498.26
IUPAC Name1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride
SMILESCCCNC(=O)NCc1ccc(-c2nccnc2N2CCN(Cc3cnn(C)c3C)CC2)cc1.Cl
InChIInChI=1S/C25H34N8O.ClH/c1-4-9-28-25(34)29-16-20-5-7-21(8-6-20)23-24(27-11-10-26-23)33-14-12-32(13-15-33)18-22-17-30-31(3)19(22)2;/h5-8,10-11,17H,4,9,12-16,18H2,1-3H3,(H2,28,29,34);1H
InChIKeyUUEKNAJTOUUTMP-UHFFFAOYSA-N
XLogP3.14
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride?
The IUPAC name of 1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride (CID 68595620) is 1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride.
What is the SMILES notation for 1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride?
The canonical SMILES for 1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride is CCCNC(=O)NCc1ccc(-c2nccnc2N2CCN(Cc3cnn(C)c3C)CC2)cc1.Cl.
What is the InChIKey of 1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride?
The InChIKey is UUEKNAJTOUUTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O.ClH/c1-4-9-28-25(34)29-16-20-5-7-21(8-6-20)23-24(27-11-10-26-23)33-14-12-32(13-15-33)18-22-17-30-31(3)19(22)2;/h5-8,10-11,17H,4,9,12-16,18H2,1-3H3,(H2,28,29,34);1H.
What are the key properties of 1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride?
1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride has a molecular weight of 499.06 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride is sourced from PubChem (CID 68595620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).