4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide

C25H30N8O3 — CID 123891056

IUPAC4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide
SMILESCOCCOC1(C(N)=NO)CCC(c2cc(N)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1
InChIInChI=1S/C25H30N8O3/c1-35-11-12-36-25(24(27)31-34)9-7-17(8-10-25)21-13-22(26)33-23(30-21)20(15-29-33)18-14-28-32(16-18)19-5-3-2-4-6-19/h2-6,13-17,34H,7-12,26H2,1H3,(H2,27,31)
InChIKeyYPSXKQUGNTWKQA-UHFFFAOYSA-N
MW490.57 g/mol
LogP2.97
Rot. Bonds8

About 4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide

4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide (PubChem CID 123891056) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide.

Molecular Properties

Compound Name4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide
PubChem CID123891056
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide
SMILESCOCCOC1(C(N)=NO)CCC(c2cc(N)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1
InChIInChI=1S/C25H30N8O3/c1-35-11-12-36-25(24(27)31-34)9-7-17(8-10-25)21-13-22(26)33-23(30-21)20(15-29-33)18-14-28-32(16-18)19-5-3-2-4-6-19/h2-6,13-17,34H,7-12,26H2,1H3,(H2,27,31)
InChIKeyYPSXKQUGNTWKQA-UHFFFAOYSA-N
XLogP2.97
TPSA151.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide?
The IUPAC name of 4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide (CID 123891056) is 4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide.
What is the SMILES notation for 4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide?
The canonical SMILES for 4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide is COCCOC1(C(N)=NO)CCC(c2cc(N)n3ncc(-c4cnn(-c5ccccc5)c4)c3n2)CC1.
What is the InChIKey of 4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide?
The InChIKey is YPSXKQUGNTWKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-35-11-12-36-25(24(27)31-34)9-7-17(8-10-25)21-13-22(26)33-23(30-21)20(15-29-33)18-14-28-32(16-18)19-5-3-2-4-6-19/h2-6,13-17,34H,7-12,26H2,1H3,(H2,27,31).
What are the key properties of 4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide?
4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide has a molecular weight of 490.57 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboximidamide is sourced from PubChem (CID 123891056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).