3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide

C26H31N5O2 — CID 55965249

IUPAC3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide
SMILESO=C(C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)NCCCCN1CCOCC1
InChIInChI=1S/C26H31N5O2/c32-25(28-13-4-5-14-30-15-17-33-18-16-30)11-10-24-21-31(20-22-7-2-1-3-8-22)29-26(24)23-9-6-12-27-19-23/h1-3,6-12,19,21H,4-5,13-18,20H2,(H,28,32)
InChIKeyAWBFMUUASLFCLN-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.24
Rot. Bonds10

About 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide

3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide (PubChem CID 55965249) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide
PubChem CID55965249
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide
SMILESO=C(C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)NCCCCN1CCOCC1
InChIInChI=1S/C26H31N5O2/c32-25(28-13-4-5-14-30-15-17-33-18-16-30)11-10-24-21-31(20-22-7-2-1-3-8-22)29-26(24)23-9-6-12-27-19-23/h1-3,6-12,19,21H,4-5,13-18,20H2,(H,28,32)
InChIKeyAWBFMUUASLFCLN-UHFFFAOYSA-N
XLogP3.24
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide?
The IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide (CID 55965249) is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide.
What is the SMILES notation for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide?
The canonical SMILES for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide is O=C(C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)NCCCCN1CCOCC1.
What is the InChIKey of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide?
The InChIKey is AWBFMUUASLFCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c32-25(28-13-4-5-14-30-15-17-33-18-16-30)11-10-24-21-31(20-22-7-2-1-3-8-22)29-26(24)23-9-6-12-27-19-23/h1-3,6-12,19,21H,4-5,13-18,20H2,(H,28,32).
What are the key properties of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide?
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide has a molecular weight of 445.57 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide is sourced from PubChem (CID 55965249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).