acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C23H28N6O2S — CID 145278478

IUPACacetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC=O.Cc1cnc(-n2ncc(C(=O)N3CCN(C)CC3)c2C2CC2)nc1-c1cccs1
InChIInChI=1S/C21H24N6OS.C2H4O/c1-14-12-22-21(24-18(14)17-4-3-11-29-17)27-19(15-5-6-15)16(13-23-27)20(28)26-9-7-25(2)8-10-26;1-2-3/h3-4,11-13,15H,5-10H2,1-2H3;2H,1H3
InChIKeyRXIQWVAULXUDKE-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.17
Rot. Bonds4

About acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone

acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 145278478) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Nameacetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID145278478
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Nameacetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC=O.Cc1cnc(-n2ncc(C(=O)N3CCN(C)CC3)c2C2CC2)nc1-c1cccs1
InChIInChI=1S/C21H24N6OS.C2H4O/c1-14-12-22-21(24-18(14)17-4-3-11-29-17)27-19(15-5-6-15)16(13-23-27)20(28)26-9-7-25(2)8-10-26;1-2-3/h3-4,11-13,15H,5-10H2,1-2H3;2H,1H3
InChIKeyRXIQWVAULXUDKE-UHFFFAOYSA-N
XLogP3.17
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexylpiperazin-1-yl)-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone
CID 118757720
5-cyclopropyl-N-(2-hydroxyethyl)-N-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 26341281
[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 42406160
5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 42363400
[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 25290844
5-cyclopropyl-N-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(oxolan-3-yl)pyrazole-4-carboxamide
CID 45168394
5-cyclopropyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 45252572
[5-(methoxymethyl)-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 42397677
(4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone
CID 118754782
[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone
CID 42441952
[5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42538930
5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 42430478

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 145278478) is acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone is CC=O.Cc1cnc(-n2ncc(C(=O)N3CCN(C)CC3)c2C2CC2)nc1-c1cccs1.
What is the InChIKey of acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RXIQWVAULXUDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS.C2H4O/c1-14-12-22-21(24-18(14)17-4-3-11-29-17)27-19(15-5-6-15)16(13-23-27)20(28)26-9-7-25(2)8-10-26;1-2-3/h3-4,11-13,15H,5-10H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 452.58 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 145278478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).