[5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone

C23H28N6OS — CID 42538930

IUPAC[5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
SMILESCCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C2CC2)C1
InChIInChI=1S/C23H28N6OS/c1-3-27(4-2)17-10-12-28(15-17)22(30)18-14-25-29(21(18)16-7-8-16)23-24-11-9-19(26-23)20-6-5-13-31-20/h5-6,9,11,13-14,16-17H,3-4,7-8,10,12,15H2,1-2H3/t17-/m0/s1
InChIKeySTICOMPSAPTNSA-KRWDZBQOSA-N
MW436.59 g/mol
LogP3.82
Rot. Bonds7

About [5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone

[5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone (PubChem CID 42538930) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is [5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
PubChem CID42538930
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name[5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
SMILESCCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C2CC2)C1
InChIInChI=1S/C23H28N6OS/c1-3-27(4-2)17-10-12-28(15-17)22(30)18-14-25-29(21(18)16-7-8-16)23-24-11-9-19(26-23)20-6-5-13-31-20/h5-6,9,11,13-14,16-17H,3-4,7-8,10,12,15H2,1-2H3/t17-/m0/s1
InChIKeySTICOMPSAPTNSA-KRWDZBQOSA-N
XLogP3.82
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45234914
[5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45182383
[5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45248961
[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]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42274068
[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone
CID 45228837
[5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45244179
5-cyclopropyl-N-(3-pyridin-4-ylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 25295869
[5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 26337979
[3-(diethylamino)pyrrolidin-1-yl]-[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone
CID 45240739
(4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone
CID 118754782
[5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42472051
[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42163432

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone (CID 42538930) is [5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone is CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C2CC2)C1.
What is the InChIKey of [5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is STICOMPSAPTNSA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-3-27(4-2)17-10-12-28(15-17)22(30)18-14-25-29(21(18)16-7-8-16)23-24-11-9-19(26-23)20-6-5-13-31-20/h5-6,9,11,13-14,16-17H,3-4,7-8,10,12,15H2,1-2H3/t17-/m0/s1.
What are the key properties of [5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone?
[5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 436.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42538930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).