ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C18H22N6O2 — CID 95219831

IUPACethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2cc(CN3CCC[C@H](c4ccn[nH]4)C3)cnc12
InChIInChI=1S/C18H22N6O2/c1-2-26-18(25)15-9-21-24-11-13(8-19-17(15)24)10-23-7-3-4-14(12-23)16-5-6-20-22-16/h5-6,8-9,11,14H,2-4,7,10,12H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyZWDAUCYTTFXPPT-AWEZNQCLSA-N
MW354.41 g/mol
LogP2.01
Rot. Bonds5

About ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 95219831) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID95219831
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Nameethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2cc(CN3CCC[C@H](c4ccn[nH]4)C3)cnc12
InChIInChI=1S/C18H22N6O2/c1-2-26-18(25)15-9-21-24-11-13(8-19-17(15)24)10-23-7-3-4-14(12-23)16-5-6-20-22-16/h5-6,8-9,11,14H,2-4,7,10,12H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyZWDAUCYTTFXPPT-AWEZNQCLSA-N
XLogP2.01
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 95219831) is ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2cc(CN3CCC[C@H](c4ccn[nH]4)C3)cnc12.
What is the InChIKey of ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ZWDAUCYTTFXPPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-2-26-18(25)15-9-21-24-11-13(8-19-17(15)24)10-23-7-3-4-14(12-23)16-5-6-20-22-16/h5-6,8-9,11,14H,2-4,7,10,12H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 95219831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).