7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol

C26H18Cl2N6O2 — CID 159834441

IUPAC7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol
SMILESO=Cc1cnn2c(Cl)cc(-c3ccccc3)nc12.OCc1cnn2c(Cl)cc(-c3ccccc3)nc12
InChIInChI=1S/C13H10ClN3O.C13H8ClN3O/c2*14-12-6-11(9-4-2-1-3-5-9)16-13-10(8-18)7-15-17(12)13/h1-7,18H,8H2;1-8H
InChIKeyNNWMGIKBWKQNJF-UHFFFAOYSA-N
MW517.38 g/mol
LogP5.40
Rot. Bonds4

About 7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol

7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol (PubChem CID 159834441) has the molecular formula C26H18Cl2N6O2 and a molecular weight of 517.38 g/mol. Its IUPAC name is 7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol.

Molecular Properties

Compound Name7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol
PubChem CID159834441
Molecular FormulaC26H18Cl2N6O2
Molecular Weight517.38 g/mol
Exact Mass516.09
IUPAC Name7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol
SMILESO=Cc1cnn2c(Cl)cc(-c3ccccc3)nc12.OCc1cnn2c(Cl)cc(-c3ccccc3)nc12
InChIInChI=1S/C13H10ClN3O.C13H8ClN3O/c2*14-12-6-11(9-4-2-1-3-5-9)16-13-10(8-18)7-15-17(12)13/h1-7,18H,8H2;1-8H
InChIKeyNNWMGIKBWKQNJF-UHFFFAOYSA-N
XLogP5.40
TPSA97.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 135376806
3-butan-2-yl-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine
CID 142869856
3-benzyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 15285460
1-(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-2,2,2-trifluoroethanol;ethane
CID 142870529
7-chloro-3-ethyl-5-thiophen-3-ylpyrazolo[1,5-a]pyrimidine
CID 22309024
3-benzyl-7-chloro-5-methylpyrazolo[1,5-a]pyrimidine
CID 82274288
7-chloro-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 87767602
3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158192871
N-[(4-chlorophenyl)methyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 50793889
7-chloro-5-(4-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidine
CID 154540820
3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 113433503
N-benzyl-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3553852

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol?
The IUPAC name of 7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol (CID 159834441) is 7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol.
What is the SMILES notation for 7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol?
The canonical SMILES for 7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol is O=Cc1cnn2c(Cl)cc(-c3ccccc3)nc12.OCc1cnn2c(Cl)cc(-c3ccccc3)nc12.
What is the InChIKey of 7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol?
The InChIKey is NNWMGIKBWKQNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O.C13H8ClN3O/c2*14-12-6-11(9-4-2-1-3-5-9)16-13-10(8-18)7-15-17(12)13/h1-7,18H,8H2;1-8H.
What are the key properties of 7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol?
7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol has a molecular weight of 517.38 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(7-chloro-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanol is sourced from PubChem (CID 159834441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).