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

C29H32N6O — CID 53324193

IUPAC3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccncc4)c3)[nH]n2)c1
InChIInChI=1S/C29H32N6O/c1-20(2)31-29(36)24-6-4-5-22(17-24)26-19-27(33-32-26)23-7-8-28(35-15-13-34(3)14-16-35)25(18-23)21-9-11-30-12-10-21/h4-12,17-20H,13-16H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyIQJBNYAVBPYFLC-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.70
Rot. Bonds6

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

3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (PubChem CID 53324193) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
PubChem CID53324193
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccncc4)c3)[nH]n2)c1
InChIInChI=1S/C29H32N6O/c1-20(2)31-29(36)24-6-4-5-22(17-24)26-19-27(33-32-26)23-7-8-28(35-15-13-34(3)14-16-35)25(18-23)21-9-11-30-12-10-21/h4-12,17-20H,13-16H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyIQJBNYAVBPYFLC-UHFFFAOYSA-N
XLogP4.70
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (CID 53324193) is 3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccncc4)c3)[nH]n2)c1.
What is the InChIKey of 3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The InChIKey is IQJBNYAVBPYFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-20(2)31-29(36)24-6-4-5-22(17-24)26-19-27(33-32-26)23-7-8-28(35-15-13-34(3)14-16-35)25(18-23)21-9-11-30-12-10-21/h4-12,17-20H,13-16H2,1-3H3,(H,31,36)(H,32,33).
What are the key properties of 3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide has a molecular weight of 480.62 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-methylpiperazin-1-yl)-3-pyridin-4-ylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 53324193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).