(E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid

C21H17N5O2 — CID 59662412

IUPAC(E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnn3ccc(NCc4cccnc4)nc23)c1
InChIInChI=1S/C21H17N5O2/c27-20(28)7-6-15-3-1-5-17(11-15)18-14-24-26-10-8-19(25-21(18)26)23-13-16-4-2-9-22-12-16/h1-12,14H,13H2,(H,23,25)(H,27,28)/b7-6+
InChIKeyRUBZKXOCHOPDPH-VOTSOKGWSA-N
MW371.40 g/mol
LogP3.50
Rot. Bonds6

About (E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid (PubChem CID 59662412) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is (E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid
PubChem CID59662412
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name(E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnn3ccc(NCc4cccnc4)nc23)c1
InChIInChI=1S/C21H17N5O2/c27-20(28)7-6-15-3-1-5-17(11-15)18-14-24-26-10-8-19(25-21(18)26)23-13-16-4-2-9-22-12-16/h1-12,14H,13H2,(H,23,25)(H,27,28)/b7-6+
InChIKeyRUBZKXOCHOPDPH-VOTSOKGWSA-N
XLogP3.50
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662416
N-(4-methoxyphenyl)-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide;3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 159643619
3-(2-phenoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662344
N-(3-hydroxyphenyl)-5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063125
N-(3-carbamoylphenyl)-5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677517
N-(4-chlorophenyl)-5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063211
N-[3-[5-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide
CID 24992595
4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 123188164
N-(4-hydroxycyclohexyl)-5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063200
(E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid
CID 67335354
methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 58063032
3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 940353

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid (CID 59662412) is (E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnn3ccc(NCc4cccnc4)nc23)c1.
What is the InChIKey of (E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid?
The InChIKey is RUBZKXOCHOPDPH-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17N5O2/c27-20(28)7-6-15-3-1-5-17(11-15)18-14-24-26-10-8-19(25-21(18)26)23-13-16-4-2-9-22-12-16/h1-12,14H,13H2,(H,23,25)(H,27,28)/b7-6+.
What are the key properties of (E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid has a molecular weight of 371.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59662412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).