5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol

C25H24ClN7O2 — CID 162686239

IUPAC5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol
SMILESCN.O=Cc1cc2nc(N3Cc4ccc(Cl)cc4C3)cc(-c3cn[nH]c3)n2n1.Oc1ccccc1
InChIInChI=1S/C18H13ClN6O.C6H6O.CH5N/c19-14-2-1-11-8-24(9-12(11)3-14)17-5-16(13-6-20-21-7-13)25-18(22-17)4-15(10-26)23-25;7-6-4-2-1-3-5-6;1-2/h1-7,10H,8-9H2,(H,20,21);1-5,7H;2H2,1H3
InChIKeyYASZXGZSNMTGQU-UHFFFAOYSA-N
MW489.97 g/mol
LogP4.07
Rot. Bonds3

About 5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol

5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol (PubChem CID 162686239) has the molecular formula C25H24ClN7O2 and a molecular weight of 489.97 g/mol. Its IUPAC name is 5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol.

Molecular Properties

Compound Name5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol
PubChem CID162686239
Molecular FormulaC25H24ClN7O2
Molecular Weight489.97 g/mol
Exact Mass489.17
IUPAC Name5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol
SMILESCN.O=Cc1cc2nc(N3Cc4ccc(Cl)cc4C3)cc(-c3cn[nH]c3)n2n1.Oc1ccccc1
InChIInChI=1S/C18H13ClN6O.C6H6O.CH5N/c19-14-2-1-11-8-24(9-12(11)3-14)17-5-16(13-6-20-21-7-13)25-18(22-17)4-15(10-26)23-25;7-6-4-2-1-3-5-6;1-2/h1-7,10H,8-9H2,(H,20,21);1-5,7H;2H2,1H3
InChIKeyYASZXGZSNMTGQU-UHFFFAOYSA-N
XLogP4.07
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.97
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686043
ethyl 5-(1,3-dihydroisoindol-2-yl)-3-propan-2-yl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 162686238
5-(1,3-dihydroisoindol-2-yl)-3-(3,5-dimethoxyphenyl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 175938229
5-(5-chloro-1,3-dihydroisoindol-2-yl)-N-[4-(2-methoxyethoxy)phenyl]-3-propan-2-yl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686006
N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(5-chloro-1,3-dihydroisoindol-2-yl)-3-propan-2-yl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686012
1-[5-(5-methyl-1,3-dihydroisoindol-2-yl)-3-propan-2-yl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one
CID 170419933
7-(4-chlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbaldehyde
CID 164946401
3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 175938189
3-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-N-(3-methoxyphenyl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686149
5-[benzyl(methyl)amino]-N-(3-hydroxyphenyl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686023
ethane;methanamine;5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 145177419
methanamine;4-phenyl-1H-pyrazole
CID 174608925

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol?
The IUPAC name of 5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol (CID 162686239) is 5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol.
What is the SMILES notation for 5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol?
The canonical SMILES for 5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol is CN.O=Cc1cc2nc(N3Cc4ccc(Cl)cc4C3)cc(-c3cn[nH]c3)n2n1.Oc1ccccc1.
What is the InChIKey of 5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol?
The InChIKey is YASZXGZSNMTGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O.C6H6O.CH5N/c19-14-2-1-11-8-24(9-12(11)3-14)17-5-16(13-6-20-21-7-13)25-18(22-17)4-15(10-26)23-25;7-6-4-2-1-3-5-6;1-2/h1-7,10H,8-9H2,(H,20,21);1-5,7H;2H2,1H3.
What are the key properties of 5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol?
5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol has a molecular weight of 489.97 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methanamine;phenol is sourced from PubChem (CID 162686239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).