3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide

C24H29N5O — CID 53317611

IUPAC3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIInChI=1S/C24H29N5O/c1-17(2)25-24(30)20-6-4-5-19(15-20)23-16-22(26-27-23)18-7-9-21(10-8-18)29-13-11-28(3)12-14-29/h4-10,15-17H,11-14H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyMGQVEANIPDCBLG-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.63
Rot. Bonds5

About 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide

3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (PubChem CID 53317611) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
PubChem CID53317611
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIInChI=1S/C24H29N5O/c1-17(2)25-24(30)20-6-4-5-19(15-20)23-16-22(26-27-23)18-7-9-21(10-8-18)29-13-11-28(3)12-14-29/h4-10,15-17H,11-14H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyMGQVEANIPDCBLG-UHFFFAOYSA-N
XLogP3.63
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (CID 53317611) is 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1.
What is the InChIKey of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The InChIKey is MGQVEANIPDCBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-17(2)25-24(30)20-6-4-5-19(15-20)23-16-22(26-27-23)18-7-9-21(10-8-18)29-13-11-28(3)12-14-29/h4-10,15-17H,11-14H2,1-3H3,(H,25,30)(H,26,27).
What are the key properties of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide has a molecular weight of 403.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 53317611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).