2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C16H17N5O2S — CID 137049052

IUPAC2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1(C)CCN(C(=O)c2ccn(-c3nc4ccsc4c(=O)[nH]3)n2)C1
InChIInChI=1S/C16H17N5O2S/c1-16(2)5-7-20(9-16)14(23)11-3-6-21(19-11)15-17-10-4-8-24-12(10)13(22)18-15/h3-4,6,8H,5,7,9H2,1-2H3,(H,17,18,22)
InChIKeyPJFFSFSTQAGBEB-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.04
Rot. Bonds2

About 2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049052) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049052
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1(C)CCN(C(=O)c2ccn(-c3nc4ccsc4c(=O)[nH]3)n2)C1
InChIInChI=1S/C16H17N5O2S/c1-16(2)5-7-20(9-16)14(23)11-3-6-21(19-11)15-17-10-4-8-24-12(10)13(22)18-15/h3-4,6,8H,5,7,9H2,1-2H3,(H,17,18,22)
InChIKeyPJFFSFSTQAGBEB-UHFFFAOYSA-N
XLogP2.04
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-cyclopropylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049264
1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 136035925
2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049050
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049051
2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049054
2-[4-(2,4-dimethylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049069
6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049070
2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049071
2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049078
2-[4-(2,2-dimethylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049082
2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049085
2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049142

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049052) is 2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is CC1(C)CCN(C(=O)c2ccn(-c3nc4ccsc4c(=O)[nH]3)n2)C1.
What is the InChIKey of 2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PJFFSFSTQAGBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-16(2)5-7-20(9-16)14(23)11-3-6-21(19-11)15-17-10-4-8-24-12(10)13(22)18-15/h3-4,6,8H,5,7,9H2,1-2H3,(H,17,18,22).
What are the key properties of 2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 343.41 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).