1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one

C17H23N5O — CID 175655568

IUPAC1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ccnc3c(CN(C)C)cnn23)CC1
InChIInChI=1S/C17H23N5O/c1-4-16(23)21-9-6-13(7-10-21)15-5-8-18-17-14(12-20(2)3)11-19-22(15)17/h4-5,8,11,13H,1,6-7,9-10,12H2,2-3H3
InChIKeyTUEABFOVCDICRC-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.68
Rot. Bonds4

About 1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175655568) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID175655568
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ccnc3c(CN(C)C)cnn23)CC1
InChIInChI=1S/C17H23N5O/c1-4-16(23)21-9-6-13(7-10-21)15-5-8-18-17-14(12-20(2)3)11-19-22(15)17/h4-5,8,11,13H,1,6-7,9-10,12H2,2-3H3
InChIKeyTUEABFOVCDICRC-UHFFFAOYSA-N
XLogP1.68
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-7-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124968986
N,N-dimethyl-7-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124979301
N,N-dimethyl-7-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 125004821
N,N-dimethyl-7-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124992229
7-[(3S)-1-cyclopentylpyrrolidin-3-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 125000527
N,N-dimethyl-7-[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110110702
7-[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124959760
N,N-dimethyl-7-[(3S)-1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 125023570
7-cyclopropyl-3-methylpyrazolo[1,5-a]pyrimidine;ethane
CID 156823373
7-[(3R)-1-cyclopentylpiperidin-3-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 125020255
N,N-dimethyl-7-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110101005
N-methyl-7-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110110592

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one (CID 175655568) is 1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2ccnc3c(CN(C)C)cnn23)CC1.
What is the InChIKey of 1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is TUEABFOVCDICRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-4-16(23)21-9-6-13(7-10-21)15-5-8-18-17-14(12-20(2)3)11-19-22(15)17/h4-5,8,11,13H,1,6-7,9-10,12H2,2-3H3.
What are the key properties of 1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 313.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175655568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).