4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide

C22H22BrN5O2 — CID 1047317

IUPAC4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide
SMILESCN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H22BrN5O2/c1-26-11-13-27(14-12-26)22(30)19-15-24-28(18-5-3-2-4-6-18)20(19)25-21(29)16-7-9-17(23)10-8-16/h2-10,15H,11-14H2,1H3,(H,25,29)
InChIKeyHYDZTXLIEHMUHR-UHFFFAOYSA-N
MW468.36 g/mol
LogP3.27
Rot. Bonds4

About 4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide

4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide (PubChem CID 1047317) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide
PubChem CID1047317
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide
SMILESCN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H22BrN5O2/c1-26-11-13-27(14-12-26)22(30)19-15-24-28(18-5-3-2-4-6-18)20(19)25-21(29)16-7-9-17(23)10-8-16/h2-10,15H,11-14H2,1H3,(H,25,29)
InChIKeyHYDZTXLIEHMUHR-UHFFFAOYSA-N
XLogP3.27
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide?
The IUPAC name of 4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide (CID 1047317) is 4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide is CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide?
The InChIKey is HYDZTXLIEHMUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-26-11-13-27(14-12-26)22(30)19-15-24-28(18-5-3-2-4-6-18)20(19)25-21(29)16-7-9-17(23)10-8-16/h2-10,15H,11-14H2,1H3,(H,25,29).
What are the key properties of 4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide?
4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide has a molecular weight of 468.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(4-methylpiperazine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide is sourced from PubChem (CID 1047317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).