(4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone

C20H24N6OS — CID 118754782

IUPAC(4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone
SMILESCC(C)c1c(C(=O)N2CCN(C)CC2)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C20H24N6OS/c1-14(2)18-15(19(27)25-10-8-24(3)9-11-25)13-22-26(18)20-21-7-6-16(23-20)17-5-4-12-28-17/h4-7,12-14H,8-11H2,1-3H3
InChIKeyYRYIQAYWMATIBW-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.90
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone

(4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone (PubChem CID 118754782) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone
PubChem CID118754782
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name(4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone
SMILESCC(C)c1c(C(=O)N2CCN(C)CC2)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C20H24N6OS/c1-14(2)18-15(19(27)25-10-8-24(3)9-11-25)13-22-26(18)20-21-7-6-16(23-20)17-5-4-12-28-17/h4-7,12-14H,8-11H2,1-3H3
InChIKeyYRYIQAYWMATIBW-UHFFFAOYSA-N
XLogP2.90
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[phenyl(pyridin-4-yl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 45228631
N-[(6-methyl-2-pyridinyl)methyl]-5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 42417526
[5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 26337979
[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 30852659
[5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45244179
[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-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42538930
acetaldehyde;[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 145278478
[2-(diethylamino)ethyl-ethylamino]-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanol
CID 126711486
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
CID 26321648
5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 42272749
5-methyl-N-[phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 45194700

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone (CID 118754782) is (4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone is CC(C)c1c(C(=O)N2CCN(C)CC2)cnn1-c1nccc(-c2cccs2)n1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone?
The InChIKey is YRYIQAYWMATIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-14(2)18-15(19(27)25-10-8-24(3)9-11-25)13-22-26(18)20-21-7-6-16(23-20)17-5-4-12-28-17/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of (4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone?
(4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone has a molecular weight of 396.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone is sourced from PubChem (CID 118754782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).