[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone

C21H23N5OS — CID 42372800

IUPAC[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)N4CCCC4)c3C3CC3)n2)c(C)s1
InChIInChI=1S/C21H23N5OS/c1-13-11-16(14(2)28-13)18-7-8-22-21(24-18)26-19(15-5-6-15)17(12-23-26)20(27)25-9-3-4-10-25/h7-8,11-12,15H,3-6,9-10H2,1-2H3
InChIKeyGPALLALZQHNVRT-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.12
Rot. Bonds4

About [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone

[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42372800) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42372800
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)N4CCCC4)c3C3CC3)n2)c(C)s1
InChIInChI=1S/C21H23N5OS/c1-13-11-16(14(2)28-13)18-7-8-22-21(24-18)26-19(15-5-6-15)17(12-23-26)20(27)25-9-3-4-10-25/h7-8,11-12,15H,3-6,9-10H2,1-2H3
InChIKeyGPALLALZQHNVRT-UHFFFAOYSA-N
XLogP4.12
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42163432
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2S)-2-hydroxypropyl]pyrazole-4-carboxamide
CID 42482469
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 26352463
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide
CID 26362260
[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 42359038
[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone
CID 45228837
[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 26399593
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
CID 42375927
[5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 26357972
[5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 26404737
[5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 118760502
[5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42472051

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone (CID 42372800) is [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone is Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCCC4)c3C3CC3)n2)c(C)s1.
What is the InChIKey of [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GPALLALZQHNVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-13-11-16(14(2)28-13)18-7-8-22-21(24-18)26-19(15-5-6-15)17(12-23-26)20(27)25-9-3-4-10-25/h7-8,11-12,15H,3-6,9-10H2,1-2H3.
What are the key properties of [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 393.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42372800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).