3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide

C26H28N6O2S — CID 55968082

IUPAC3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
SMILESO=C(C=Cc1cn(Cc2ccccc2)nc1-c1cccs1)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C26H28N6O2S/c33-24(27-14-7-16-32-26(34)31-15-5-4-11-23(31)28-32)13-12-21-19-30(18-20-8-2-1-3-9-20)29-25(21)22-10-6-17-35-22/h1-3,6,8-10,12-13,17,19H,4-5,7,11,14-16,18H2,(H,27,33)
InChIKeyRESRQURTPWHDLH-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.57
Rot. Bonds9

About 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide

3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide (PubChem CID 55968082) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
PubChem CID55968082
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
SMILESO=C(C=Cc1cn(Cc2ccccc2)nc1-c1cccs1)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C26H28N6O2S/c33-24(27-14-7-16-32-26(34)31-15-5-4-11-23(31)28-32)13-12-21-19-30(18-20-8-2-1-3-9-20)29-25(21)22-10-6-17-35-22/h1-3,6,8-10,12-13,17,19H,4-5,7,11,14-16,18H2,(H,27,33)
InChIKeyRESRQURTPWHDLH-UHFFFAOYSA-N
XLogP3.57
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
CID 98909549
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
CID 98909473
(E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 75384214
5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 75535880
N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 4022012
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854297
1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 56566392
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 46606686
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7186623
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 46539697

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide?
The IUPAC name of 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide (CID 55968082) is 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide is O=C(C=Cc1cn(Cc2ccccc2)nc1-c1cccs1)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide?
The InChIKey is RESRQURTPWHDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c33-24(27-14-7-16-32-26(34)31-15-5-4-11-23(31)28-32)13-12-21-19-30(18-20-8-2-1-3-9-20)29-25(21)22-10-6-17-35-22/h1-3,6,8-10,12-13,17,19H,4-5,7,11,14-16,18H2,(H,27,33).
What are the key properties of 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide?
3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide has a molecular weight of 488.62 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 55968082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).