[[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol

C21H26BN5O2 — CID 145043711

IUPAC[[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol
SMILESCB(C#N)c1ccn2ncc(-c3cccc(O)c3)c2n1.CC1CCCN1CCO
InChIInChI=1S/C14H11BN4O.C7H15NO/c1-15(9-16)13-5-6-19-14(18-13)12(8-17-19)10-3-2-4-11(20)7-10;1-7-3-2-4-8(7)5-6-9/h2-8,20H,1H3;7,9H,2-6H2,1H3
InChIKeyGSVODKDAKRHFKF-UHFFFAOYSA-N
MW391.28 g/mol
LogP1.96
Rot. Bonds4

About [[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol

[[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol (PubChem CID 145043711) has the molecular formula C21H26BN5O2 and a molecular weight of 391.28 g/mol. Its IUPAC name is [[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol.

Molecular Properties

Compound Name[[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol
PubChem CID145043711
Molecular FormulaC21H26BN5O2
Molecular Weight391.28 g/mol
Exact Mass391.22
IUPAC Name[[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol
SMILESCB(C#N)c1ccn2ncc(-c3cccc(O)c3)c2n1.CC1CCCN1CCO
InChIInChI=1S/C14H11BN4O.C7H15NO/c1-15(9-16)13-5-6-19-14(18-13)12(8-17-19)10-3-2-4-11(20)7-10;1-7-3-2-4-8(7)5-6-9/h2-8,20H,1H3;7,9H,2-6H2,1H3
InChIKeyGSVODKDAKRHFKF-UHFFFAOYSA-N
XLogP1.96
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 161284649
3-[5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 118975221
3-[3-(2-methylpiperidin-1-yl)propyl]phenol
CID 82187955
3-[[3-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenol
CID 143598112
2-bromoethanol;2-(2-methylpyrrolidin-1-yl)ethanol
CID 159765495
(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 138605103
3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane
CID 144515394
11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
CID 136981041
3-[5-(3-aminopropyl)-1-methylpyrazol-4-yl]phenol
CID 105423466
3-[5-[3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]propyl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluorophenol
CID 140807619
N-[5-[[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
CID 59662357
N-[3-[5-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide
CID 24992595

Frequently Asked Questions

What is the IUPAC name of [[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol?
The IUPAC name of [[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol (CID 145043711) is [[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol.
What is the SMILES notation for [[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol?
The canonical SMILES for [[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol is CB(C#N)c1ccn2ncc(-c3cccc(O)c3)c2n1.CC1CCCN1CCO.
What is the InChIKey of [[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol?
The InChIKey is GSVODKDAKRHFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN4O.C7H15NO/c1-15(9-16)13-5-6-19-14(18-13)12(8-17-19)10-3-2-4-11(20)7-10;1-7-3-2-4-8(7)5-6-9/h2-8,20H,1H3;7,9H,2-6H2,1H3.
What are the key properties of [[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol?
[[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol has a molecular weight of 391.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylboranyl]formonitrile;2-(2-methylpyrrolidin-1-yl)ethanol is sourced from PubChem (CID 145043711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).