1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol

C24H35N7O — CID 66612863

IUPAC1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol
SMILES[H]/N=C(C(=N/[H])/N1CCN(Cc2c(C)nn(Cc3ccccc3)c2C)CC1)\N1CCC(O)CC1
InChIInChI=1S/C24H35N7O/c1-18-22(19(2)31(27-18)16-20-6-4-3-5-7-20)17-28-12-14-30(15-13-28)24(26)23(25)29-10-8-21(32)9-11-29/h3-7,21,25-26,32H,8-17H2,1-2H3/b25-23-,26-24-
InChIKeyUSCHKIJAHVCEAZ-YPAXQUSRSA-N
MW437.59 g/mol
LogP2.08
Rot. Bonds4

About 1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol

1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol (PubChem CID 66612863) has the molecular formula C24H35N7O and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol
PubChem CID66612863
Molecular FormulaC24H35N7O
Molecular Weight437.59 g/mol
Exact Mass437.29
IUPAC Name1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol
SMILES[H]/N=C(C(=N/[H])/N1CCN(Cc2c(C)nn(Cc3ccccc3)c2C)CC1)\N1CCC(O)CC1
InChIInChI=1S/C24H35N7O/c1-18-22(19(2)31(27-18)16-20-6-4-3-5-7-20)17-28-12-14-30(15-13-28)24(26)23(25)29-10-8-21(32)9-11-29/h3-7,21,25-26,32H,8-17H2,1-2H3/b25-23-,26-24-
InChIKeyUSCHKIJAHVCEAZ-YPAXQUSRSA-N
XLogP2.08
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol?
The IUPAC name of 1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol (CID 66612863) is 1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol is [H]/N=C(C(=N/[H])/N1CCN(Cc2c(C)nn(Cc3ccccc3)c2C)CC1)\N1CCC(O)CC1.
What is the InChIKey of 1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol?
The InChIKey is USCHKIJAHVCEAZ-YPAXQUSRSA-N. The full InChI is InChI=1S/C24H35N7O/c1-18-22(19(2)31(27-18)16-20-6-4-3-5-7-20)17-28-12-14-30(15-13-28)24(26)23(25)29-10-8-21(32)9-11-29/h3-7,21,25-26,32H,8-17H2,1-2H3/b25-23-,26-24-.
What are the key properties of 1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol?
1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol has a molecular weight of 437.59 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-iminoethanimidoyl]piperidin-4-ol is sourced from PubChem (CID 66612863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).