N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H23N7O2 — CID 66554577

IUPACN-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCC(=NO)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C23H23N7O2/c1-15-3-9-18(10-4-15)30-21(13-20(27-30)16-5-7-17(28-32)8-6-16)26-23(31)19-14-25-29-12-2-11-24-22(19)29/h2-4,9-14,16,32H,5-8H2,1H3,(H,26,31)/b28-17-
InChIKeyYPFJHCGCQAUFEP-QRQIAZFYSA-N
MW429.48 g/mol
LogP3.96
Rot. Bonds4

About N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66554577) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66554577
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC NameN-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCC(=NO)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C23H23N7O2/c1-15-3-9-18(10-4-15)30-21(13-20(27-30)16-5-7-17(28-32)8-6-16)26-23(31)19-14-25-29-12-2-11-24-22(19)29/h2-4,9-14,16,32H,5-8H2,1H3,(H,26,31)/b28-17-
InChIKeyYPFJHCGCQAUFEP-QRQIAZFYSA-N
XLogP3.96
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66554577) is N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCC(=NO)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YPFJHCGCQAUFEP-QRQIAZFYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-15-3-9-18(10-4-15)30-21(13-20(27-30)16-5-7-17(28-32)8-6-16)26-23(31)19-14-25-29-12-2-11-24-22(19)29/h2-4,9-14,16,32H,5-8H2,1H3,(H,26,31)/b28-17-.
What are the key properties of N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxyiminocyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66554577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).