6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H23N5O2 — CID 110888155

IUPAC6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCCC(CO)C1
InChIInChI=1S/C18H23N5O2/c1-12-16(13(2)23-18(21-12)15(8-19)9-20-23)5-6-17(25)22-7-3-4-14(10-22)11-24/h9,14,24H,3-7,10-11H2,1-2H3
InChIKeyPYCIIMLPBAXHKH-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.38
Rot. Bonds4

About 6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 110888155) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID110888155
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCCC(CO)C1
InChIInChI=1S/C18H23N5O2/c1-12-16(13(2)23-18(21-12)15(8-19)9-20-23)5-6-17(25)22-7-3-4-14(10-22)11-24/h9,14,24H,3-7,10-11H2,1-2H3
InChIKeyPYCIIMLPBAXHKH-UHFFFAOYSA-N
XLogP1.38
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 86958228
5,7-dimethyl-6-[3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 55627104
6-[3-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 97256352
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide
CID 55849136
5,7-dimethyl-6-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 55626765
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 46404551
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 46539183
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 70758000
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)propanamide
CID 46411974
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 55622541
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]propanamide
CID 55896270
N-[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 98788083

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 110888155) is 6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCCC(CO)C1.
What is the InChIKey of 6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is PYCIIMLPBAXHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-16(13(2)23-18(21-12)15(8-19)9-20-23)5-6-17(25)22-7-3-4-14(10-22)11-24/h9,14,24H,3-7,10-11H2,1-2H3.
What are the key properties of 6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 341.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 110888155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).