4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide

C28H29N7O2 — CID 56676976

IUPAC4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NC(=O)Nc5ccccc5)c4)[nH]n3)cc2)CC1
InChIInChI=1S/C28H29N7O2/c1-34-14-16-35(17-15-34)24-12-10-20(11-13-24)27(36)31-26-19-25(32-33-26)21-6-5-9-23(18-21)30-28(37)29-22-7-3-2-4-8-22/h2-13,18-19H,14-17H2,1H3,(H2,29,30,37)(H2,31,32,33,36)
InChIKeyPLNNYCJZUULCTJ-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.72
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide (PubChem CID 56676976) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide
PubChem CID56676976
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NC(=O)Nc5ccccc5)c4)[nH]n3)cc2)CC1
InChIInChI=1S/C28H29N7O2/c1-34-14-16-35(17-15-34)24-12-10-20(11-13-24)27(36)31-26-19-25(32-33-26)21-6-5-9-23(18-21)30-28(37)29-22-7-3-2-4-8-22/h2-13,18-19H,14-17H2,1H3,(H2,29,30,37)(H2,31,32,33,36)
InChIKeyPLNNYCJZUULCTJ-UHFFFAOYSA-N
XLogP4.72
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide (CID 56676976) is 4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NC(=O)Nc5ccccc5)c4)[nH]n3)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is PLNNYCJZUULCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-34-14-16-35(17-15-34)24-12-10-20(11-13-24)27(36)31-26-19-25(32-33-26)21-6-5-9-23(18-21)30-28(37)29-22-7-3-2-4-8-22/h2-13,18-19H,14-17H2,1H3,(H2,29,30,37)(H2,31,32,33,36).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 495.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[5-[3-(phenylcarbamoylamino)phenyl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 56676976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).