1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide

C23H28N6O3S — CID 26322489

IUPAC1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)NCCCN2CCCC2=O)cnn1-c1nccc(-c2cc(C)sc2C)n1
InChIInChI=1S/C23H28N6O3S/c1-15-12-17(16(2)33-15)19-7-9-25-23(27-19)29-20(14-32-3)18(13-26-29)22(31)24-8-5-11-28-10-4-6-21(28)30/h7,9,12-13H,4-6,8,10-11,14H2,1-3H3,(H,24,31)
InChIKeySCJXBBWUAQIROK-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.90
Rot. Bonds9

About 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide

1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide (PubChem CID 26322489) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
PubChem CID26322489
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)NCCCN2CCCC2=O)cnn1-c1nccc(-c2cc(C)sc2C)n1
InChIInChI=1S/C23H28N6O3S/c1-15-12-17(16(2)33-15)19-7-9-25-23(27-19)29-20(14-32-3)18(13-26-29)22(31)24-8-5-11-28-10-4-6-21(28)30/h7,9,12-13H,4-6,8,10-11,14H2,1-3H3,(H,24,31)
InChIKeySCJXBBWUAQIROK-UHFFFAOYSA-N
XLogP2.90
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2R)-2-hydroxybutyl]-5-(methoxymethyl)pyrazole-4-carboxamide
CID 26360779
[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 26399593
[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 42359038
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazole-4-carboxamide
CID 45191257
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2S)-2-hydroxypropyl]pyrazole-4-carboxamide
CID 42482469
1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-(2-methyl-2-morpholin-4-ylpropyl)pyrazole-4-carboxamide
CID 26361722
1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 42433017
2-(6-methoxy-3-pyridinyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-4-carboxamide
CID 117083693
5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108788833
2-ethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 39888643
1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46407497
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 118756047

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide (CID 26322489) is 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide is COCc1c(C(=O)NCCCN2CCCC2=O)cnn1-c1nccc(-c2cc(C)sc2C)n1.
What is the InChIKey of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide?
The InChIKey is SCJXBBWUAQIROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-15-12-17(16(2)33-15)19-7-9-25-23(27-19)29-20(14-32-3)18(13-26-29)22(31)24-8-5-11-28-10-4-6-21(28)30/h7,9,12-13H,4-6,8,10-11,14H2,1-3H3,(H,24,31).
What are the key properties of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide?
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 26322489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).