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

C30H33N5O — CID 53322863

IUPAC3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccccc4)c3)[nH]n2)c1
InChIInChI=1S/C30H33N5O/c1-21(2)31-30(36)25-11-7-10-23(18-25)27-20-28(33-32-27)24-12-13-29(35-16-14-34(3)15-17-35)26(19-24)22-8-5-4-6-9-22/h4-13,18-21H,14-17H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyFNQDPPMGBILFDO-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.30
Rot. Bonds6

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

3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (PubChem CID 53322863) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
PubChem CID53322863
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccccc4)c3)[nH]n2)c1
InChIInChI=1S/C30H33N5O/c1-21(2)31-30(36)25-11-7-10-23(18-25)27-20-28(33-32-27)24-12-13-29(35-16-14-34(3)15-17-35)26(19-24)22-8-5-4-6-9-22/h4-13,18-21H,14-17H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyFNQDPPMGBILFDO-UHFFFAOYSA-N
XLogP5.30
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.30
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)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (CID 53322863) is 3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccccc4)c3)[nH]n2)c1.
What is the InChIKey of 3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The InChIKey is FNQDPPMGBILFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-21(2)31-30(36)25-11-7-10-23(18-25)27-20-28(33-32-27)24-12-13-29(35-16-14-34(3)15-17-35)26(19-24)22-8-5-4-6-9-22/h4-13,18-21H,14-17H2,1-3H3,(H,31,36)(H,32,33).
What are the key properties of 3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
3-[5-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide has a molecular weight of 479.63 g/mol, XLogP of 5.30, 6 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)-3-phenylphenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 53322863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).