N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide

C27H33N5O3 — CID 3971109

IUPACN'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide
SMILESCc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)CCC(=O)NCCCN2CCOCC2)c1
InChIInChI=1S/C27H33N5O3/c1-21-7-5-10-23(19-21)32-25(20-24(30-32)22-8-3-2-4-9-22)29-27(34)12-11-26(33)28-13-6-14-31-15-17-35-18-16-31/h2-5,7-10,19-20H,6,11-18H2,1H3,(H,28,33)(H,29,34)
InChIKeyIVTMQTDMLXQPKP-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.40
Rot. Bonds10

About N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide

N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide (PubChem CID 3971109) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide.

Molecular Properties

Compound NameN'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide
PubChem CID3971109
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide
SMILESCc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)CCC(=O)NCCCN2CCOCC2)c1
InChIInChI=1S/C27H33N5O3/c1-21-7-5-10-23(19-21)32-25(20-24(30-32)22-8-3-2-4-9-22)29-27(34)12-11-26(33)28-13-6-14-31-15-17-35-18-16-31/h2-5,7-10,19-20H,6,11-18H2,1H3,(H,28,33)(H,29,34)
InChIKeyIVTMQTDMLXQPKP-UHFFFAOYSA-N
XLogP3.40
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 20862990
N'-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-N-pentylpentanediamide
CID 4543622
N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide
CID 5145991
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55842150
N-(3-morpholin-4-ylpropyl)-4-oxo-4-phenylbutanamide
CID 6734075
4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide
CID 42741736
N'-(3-methylbutan-2-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]butanediamide
CID 5131615
N-(1,3-diphenylpyrazol-5-yl)-4-methylpentanamide
CID 46087809
N'-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-N-hexylpentanediamide
CID 4275920
N-(2-morpholin-4-ylethyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053341
1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
CID 4010545
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55347239

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide?
The IUPAC name of N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide (CID 3971109) is N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide.
What is the SMILES notation for N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide?
The canonical SMILES for N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide is Cc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)CCC(=O)NCCCN2CCOCC2)c1.
What is the InChIKey of N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide?
The InChIKey is IVTMQTDMLXQPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-21-7-5-10-23(19-21)32-25(20-24(30-32)22-8-3-2-4-9-22)29-27(34)12-11-26(33)28-13-6-14-31-15-17-35-18-16-31/h2-5,7-10,19-20H,6,11-18H2,1H3,(H,28,33)(H,29,34).
What are the key properties of N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide?
N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide has a molecular weight of 475.59 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide is sourced from PubChem (CID 3971109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).