N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide

C32H36N6O2 — CID 11706503

IUPACN'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide
SMILESCN1CCN(c2ccc(-c3cc(-c4ccc(NC(=O)CCC(=O)NCCc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C32H36N6O2/c1-37-19-21-38(22-20-37)28-13-9-26(10-14-28)30-23-29(35-36-30)25-7-11-27(12-8-25)34-32(40)16-15-31(39)33-18-17-24-5-3-2-4-6-24/h2-14,23H,15-22H2,1H3,(H,33,39)(H,34,40)(H,35,36)
InChIKeySIIYROZEMUICAG-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.57
Rot. Bonds10

About N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide

N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide (PubChem CID 11706503) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide.

Molecular Properties

Compound NameN'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide
PubChem CID11706503
Molecular FormulaC32H36N6O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC NameN'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide
SMILESCN1CCN(c2ccc(-c3cc(-c4ccc(NC(=O)CCC(=O)NCCc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C32H36N6O2/c1-37-19-21-38(22-20-37)28-13-9-26(10-14-28)30-23-29(35-36-30)25-7-11-27(12-8-25)34-32(40)16-15-31(39)33-18-17-24-5-3-2-4-6-24/h2-14,23H,15-22H2,1H3,(H,33,39)(H,34,40)(H,35,36)
InChIKeySIIYROZEMUICAG-UHFFFAOYSA-N
XLogP4.57
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-phenylpropylamino)propanamide
CID 109030984
N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108948472
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 110601100
1-methyl-4-[4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]phenyl]piperazine
CID 175397594
3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide
CID 110615443
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-N'-(2-phenylethyl)oxamide
CID 16891850
benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697985
1-[4-[3-[3-(fluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]-4-methylpiperazine
CID 153409891
1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143
6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]pyridine-2-carboxylic acid
CID 66889608
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide?
The IUPAC name of N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide (CID 11706503) is N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide.
What is the SMILES notation for N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide?
The canonical SMILES for N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide is CN1CCN(c2ccc(-c3cc(-c4ccc(NC(=O)CCC(=O)NCCc5ccccc5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide?
The InChIKey is SIIYROZEMUICAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-37-19-21-38(22-20-37)28-13-9-26(10-14-28)30-23-29(35-36-30)25-7-11-27(12-8-25)34-32(40)16-15-31(39)33-18-17-24-5-3-2-4-6-24/h2-14,23H,15-22H2,1H3,(H,33,39)(H,34,40)(H,35,36).
What are the key properties of N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide?
N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide has a molecular weight of 536.68 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide is sourced from PubChem (CID 11706503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).